American Mineralogist Crystal Structure Database

278 matching records for this search.

Tolbachite
Download hom/tolbachite.pdf
Burns P C, Hawthorne F C
Download am/vol78/AM78_187.pdf
American Mineralogist 78 (1993) 187-189
Tolbachite, CuCl2, the first example of Cu2+ octahedrally coordinated by Cl
_database_code_amcsd 0001544
6.9038 3.2995 6.824 90 122.197 90 C2/m
atom     x y     z Biso
Cu       0 0     0  0.5
Cl   .5048 0 .2294 1.00
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View JMOL 3-D Structure (permalink)
 
Dravite
Download hom/dravite.pdf
Hawthorne F C, MacDonald D J, Burns P C
Download am/vol78/AM78_265.pdf
American Mineralogist 78 (1993) 265-270
Reassignment of cation site occupancies in tourmaline: Al-Mg disorder in the
crystal structure of dravite
Locality: Osarar, Narok District, Kenya
_database_code_amcsd 0001551
15.947 15.947 7.214 90 90 120 R3m
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaX       0      0 .15920 .814  .0227  .0227  .0177  .0114      0      0
KX        0      0 .15920 .014  .0227  .0227  .0177  .0114      0      0
CaX       0      0 .15920 .009  .0227  .0227  .0177  .0114      0      0
TiY  .93867 .06133  .5643 .010  .0090  .0090  .0137  .0030  .0017 -.0017
CrY  .93867 .06133  .5643 .002  .0090  .0090  .0137  .0030  .0017 -.0017
FeY  .93867 .06133  .5643 .204  .0090  .0090  .0137  .0030  .0017 -.0017
MnY  .93867 .06133  .5643 .001  .0090  .0090  .0137  .0030  .0017 -.0017
MgY  .93867 .06133  .5643 .450  .0090  .0090  .0137  .0030  .0017 -.0017
AlY  .93867 .06133  .5643 .334  .0090  .0090  .0137  .0030  .0017 -.0017
AlZ  .73849 .70217  .5386 .846  .0073  .0069  .0069  .0035 -.0010 -.0002
MgZ  .73849 .70217  .5386 .154  .0073  .0069  .0069  .0035 -.0010 -.0002
SiT  .81018 .80835  .9280       .0056  .0054  .0069  .0025  .0006  .0004
B    .11000 .89000  .3819       .0086  .0086  .0082  .0045  .0004 -.0004
OH1       0      0  .6989       .0128  .0128  .0118  .0064      0      0
O2   .06109 .93891  .4156       .0138  .0138  .0122  .0091  .0005 -.0005
OH3  .86947 .13053  .4381       .0139  .0139  .0071  .0017 -.0001  .0001
O4   .09300 .90601  .9989       .0101  .0101  .0115  .0019 -.0010  .0010
O5   .90733 .09267  .0212       .0097  .0097  .0106  .0017 -.0011  .0011
O6   .81568 .80578  .7059       .0119  .0110  .0074  .0063  .0012  .0008
O7   .71512 .71494  .0059       .0076  .0086  .0112  .0022  .0027  .0021
O8   .73016 .79077  .3674       .0098  .0062  .0159  .0038 -.0034 -.0017
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Sinkankasite
Download hom/sinkankasite.pdf
Burns P C, Hawthorne F C
Download am/vol80/AM80_620.pdf
American Mineralogist 80 (1995) 620-627
The crystal structure of sinkankasite, a complex heteropolyhedral sheet mineral
Locality: Barker pegmatite, near Keystone, Pennington County, South Dakota, USA
_database_code_amcsd 0001744
9.590 9.818 6.860 108.04 99.63 98.87 P-1
atom      x      y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn    .2887  .9520  .6821       .0240  .0184  .0039  .0051  .0054  .0065
P1    .2971  .6566  .2606       .0186  .0161  .0041  .0059  .0041  .0073
P2    .2914  .2566  .1038       .0187  .0132  .0038  .0019  .0040  .0058
Al1      .5     .5     .5       .0149  .0123  .0001  .0030  .0026  .0056
Al2      .5     .5      0       .0190  .0135  .0001  .0050  .0049  .0065
O1    .2899  .8156  .3614       .0328  .0192  .0072  .0113  .0080  .0079
O2    .3909  .6426  .1003       .0312  .0227  .0023  .0104  .0097  .0105
O3    .3476  .5873  .4219       .0225  .0202  .0022  .0063  .0049  .0098
O4    .3857  .3101  .3259       .0261  .0156  .0041  .0003  .0029  .0072
O5    .3458  .3474 -.0230       .0293  .0183  .0048  .0021  .0039  .0102
O6    .2786  .0938  .9937       .0295  .0172  .0076  .0053  .0066  .0077
Oh1   .1363  .5740  .1438       .0211  .0303  .0240  .0039 -.0001  .0125
Oh2   .5789  .5165  .2761       .0190  .0176  .0001  .0039  .0036  .0074
Oh3   .1351  .2826  .1225       .0250  .0224  .0128 -.0005  .0052  .0063
OW1   .2967  .7677  .7887       .0505  .0274  .0117  .0155  .0128  .0121
OW2   .5186  .0040  .7596       .0255  .0356  .0354  .0058  .0071  .0291
OW3   .2930  .1405  .5798       .0397  .0232  .0058  .0023  .0051  .0071
OW4   .0573  .8887  .5972       .0291  .0354  .0308  .0081  .0121  .0115
OW5   .0834  .9186  .1365       .0256  .0307  .0194  .0053  .0026  .0145
OW6  -.0907  .5932  .4146       .0659  .0542  .0620 -.0024  .0222  .0212
H1     .106   .470   .073  .03
H2     .678   .547   .351  .03
H3     .063   .193   .055  .03
H4     .379   .737   .740  .03
H5     .290   .667   .710  .03
H6     .591   .071   .732  .03
H7     .580  -.041   .834  .03
H8     .397   .160   .613  .03
H9     .288   .233   .676  .03
H10    .015   .785   .545  .03
H11    .000   .947   .675  .03
H12    .139   .858   .186  .03
H13    .081   .998   .259  .03
H14   -.148   .527   .465  .03
H15   -.067   .510   .319  .03
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Vandendriesscheite
Download hom/vandendriesscheite.pdf
Burns P C
Download am/vol82/AM82_1176.pdf
American Mineralogist 82 (1997) 1176-1186
A new uranyl oxide hydrate sheet in vandendriesscheite: Implications for mineral
paragenesis and the corrosion of spent nuclear fuel
Locality: Shinkolobwe (Congo)
_database_code_amcsd 0001951
14.1165 41.378 14.5347 90 90 90 Pbca
atom      x      y     z  Uiso  U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .7236 .15997 .7251        .0110  .0096  .0164 -.0010 -.0014  .0008
U2    .5075  .1040 .7649        .0106  .0081  .0233  .0002  .0019  .0011
U3    .0041 .39961 .7661        .0125  .0094  .0155  .0014 -.0006 -.0005
U4    .9715 .19612 .7467        .0094  .0079  .0173  .0007  .0015  .0000
U5    .7354 .45539 .7543        .0099  .0072  .0212 -.0011  .0007  .0000
U6    .9709 .30853 .7495        .0108  .0080  .0169  .0000 -.0007 -.0003
U7    .7561 .25228 .7544        .0105  .0067  .0162  .0007  .0015  .0008
U8    .7275 .04795 .7442        .0109  .0069  .0245 -.0010  .0015  .0006
U9    .2235 .34481 .7351        .0135  .0115  .0166 -.0006  .0000  .0048
U10   .9845 .00867 .7264        .0168  .0135  .0210 -.0032  .0027 -.0058
Pb1   .8112 .30459 .4976        .0299  .0250  .0237 -.0013 -.0013 -.0034
Pb2   .8903 -.0004 .0020        .1510  .0391  .0336  .0007  .0042 -.0131
O1     .817  .2040  .726 .0130
OH2    .627  .2162  .713 .0139
O3     .746  .1577  .845 .0195
OH4    .386  .1440  .802 .0119
O5     .705  .1635  .603 .0131
OH6    .682  .1037  .704 .0176
O7     .569  .1545  .756 .0185
OH8    .379  .0680  .803 .0267
O9     .539  .1039  .885 .0346
O10    .569  .0523  .754 .0208
O11    .472  .1037  .648 .0281
OH12   .188  .3999  .784 .0155
O13    .000  .4125  .654 .0259
O14    .066  .3513  .721 .0087
OH15   .879  .3637  .734 .0265
O16    .012  .3887  .885 .0210
OH17   .932 -.0470  .700 .0106
OH18   .865  .4273  .811 .0179
OH19   .938  .2534  .783 .0120
O20    .947  .1865  .863 .0215
O21    .995  .2071  .626 .0239
OH22   .149 -.0031  .696 .0089
O23    .690  .4522  .869 .0110
O24    .833  .0057  .752 .0390
O25    .776  .4577  .640 .0287
O26    .814  .3015  .783 .0029
OH27   .628  .2883  .788 .0260
O28    .939  .3032  .628 .0115
O29    .999  .3132  .868 .0251
O30    .763  .2643  .636 .0263
O31    .748  .2403  .873 .0269
O32    .707  .0364  .624 .0304
O33    .751  .0604  .860 .0261
O34    .218  .3355  .858 .0136
O35    .229  .3549  .613 .0314
O36    .968  .0131  .607 .0205
O37    .002 -.0004  .850 .0491
Wat38  .353  .0757  .993 .0438
Wat39  .073  .4484  .980 .0269
Wat40  .386   .146  .981 .0512
Wat41  .634   .319  .481 .1017
Wat42  .627  .2146  .504 .0357
Wat43  .713  .3954  .513 .0348
Wat44  .945   .256  .478 .0468
Wat45  .155   .098  .981 .0554
Wat46  .006  -.051  .007 .1498
Wat47  .875   .363  .528 .0427
Wat48  .692  -.001  .975 .0548
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Wyartite
Download hom/wyartite.pdf
Burns P C, Finch R J
Download am/vol84/AM84_1456.pdf
American Mineralogist 84 (1999) 1456-1460
Wyartite: Crystallographic evidence for the first pentavalent-uranium mineral
_database_code_amcsd 0002316
11.2706 7.1055 20.807 90 90 90 P2_12_12_1
atom       x     y      z  Uiso
U1     .5595 .2892 .23948 .0113
U2    -.0593 .2897 .23585 .0109
U3     .2490 .2919 .28343 .0117
Ca    -.0734 .4322  .0469 .0232
C       .241  .240   .423 .0320
O1      .511  .310   .154 .0197
O2     -.011  .314   .156 .0206
O3      .110  .109  .2515 .0062
O4      .388  .105   .267 .0182
O5      .610  .282  .3205 .0050
O6     -.112  .240   .316 .0281
O7      .100  .463   .278 .0152
O8      .390  .474   .272 .0158
O9      .187  .126   .380 .0373
O10     .224  .211  .4817 .0034
O11     .286  .384  .3966 .0034
OH12    .752  .285  .1980 .0156
Wat13  -.252  .235  .0522 .0367
Wat14   .254  .363  .1670 .0308
Wat15   .459  .028  .0668 .0358
Wat16   .093  .629   .053 .0161
Wat17   .045  .159   .016 .0084
Wat18   .209  .036   .103 .0091
Wat19  -.079 -.082  -.058 .0254
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Wolsendorfite
Download hom/wolsendorfite.pdf
Burns P C
Download am/vol84/AM84_1661.pdf
American Mineralogist 84 (1999) 1661-1673
A new complex sheet of uranyl polyhedra in the structure of wolsendorfite
_database_code_amcsd 0002332
14.131 13.885 55.969 90 90 90 Cmcm
atom       x      y       z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .23236 .28097     .25            .0153  .0171  .0085  .0042      0      0
U2    .24043 .48445  .07525            .0148  .0075  .0073 -.0021  .0018 -.0015
U3    .23354     .5       0            .0127  .0086  .0188      0      0  .0023
U4    .26009 .52736  .14137            .0160  .0078  .0059 -.0009  .0012 -.0003
U5    .26058 .25302  .10659            .0121  .0076  .0107 -.0005  .0003 -.0001
U6    .26867 .50400  .21281            .0145  .0155  .0124 -.0009 -.0011  .0062
U7    .24934 .27115  .03319            .0148  .0081  .0068  .0017 -.0013 -.0011
U8    .24787 .24360  .18258            .0208  .0080  .0093  .0024  .0008 -.0011
Pb1       .5 .70072  .13777            .0251  .0219  .0476      0      0 -.0042
Pb2       .5  .3534 -.00028            .0375  .0348  .0243      0      0  .0049
Pb3       .5 .83007  .07678            .0268  .0253  .0469      0      0 -.0003
Pb4       .5 .08653  .18238            .0505  .0237  .0274      0      0  .0024
Pb5       .5  .3206  .07673            .1030  .0203  .0182      0      0  .0004
Pb6        0  .4681     .25 .76        .0722  .0260  .0288      0      0      0
Pb7       .5  .4363     .25 .48        .1199  .0157  .0510      0      0      0
Pb8        0  .1683  .21848 .30        .1029  .0609  .0363      0      0  .0311
Ba8        0  .1683  .21848 .36        .1029  .0609  .0363      0      0  .0311
Pb7A      .5   .476     .25 .48 .0548
O1      .104   .305     .25     .0246
O2      .246   .596   .1043     .0159
O3      .368   .498   .0708     .0276
O4      .360   .254     .25     .0234
O5      .268   .410   .1130     .0238
O6      .243   .347   .2132     .0215
O7      .387   .548   .1385     .0258
O8      .135   .508   .1459     .0320
O9      .391   .248   .1029     .0492
O10     .129   .257   .1091     .0478
O11     .124   .244   .0360     .0554
O12     .272   .202   .1430     .0510
O13     .375   .296   .0317     .0441
O14     .229   .436   .0362     .0296
O15     .397   .486   .2128     .0530
O16     .114   .469   .0794     .0284
O17     .362     .5       0     .0724
O18     .274   .584   .1791     .0439
O19     .141   .524   .2133     .0567
O20     .272   .159   .0038     .0531
O21     .250   .318   .0723     .0665
O22     .373   .221   .1881     .0286
O23     .123   .267   .1763     .0315
O24     .104     .5       0     .0729
O25     .298   .662   .2221     .0248
O26     .265   .459     .25     .0701
OH27    .297   .393   .1662     .0211
OH28    .292   .132   .0555     .0193
Wat29     .5   .153   .2241     .0208
Wat30     .5   .889   .1239     .0426
Wat31     .5   .393   .1692     .0378
Wat32      0   .127   .0923     .0301
Wat33     .5   .143   .0583     .0408
Wat34     .5   .495   .0343     .0306
Wat35     .5   .415   .1131     .0605
Wat36     .5   .210   .1468     .0328
Wat37     .5   .931   .0404     .0800
Wat38      0   .393   .2017     .0411
Wat39     .5   .172   .0103     .0618
Wat40     .5   .101   .1067     .0016
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Quetzalcoatlite
Download hom/quetzalcoatlite.pdf
Burns P C, Pluth J J, Smith J V, Eng P, Steele I M, Housley R M
Download am/vol85/AM85_604.pdf
American Mineralogist 85 (2000) 604-607
Quetzalcoatlite: New octahedral-tetrahedral structure from 2x2x40 micron
crystal at the Advanced Photon Source-GSE-CARS Facility
_database_code_amcsd 0002428
10.145 10.145 4.9925 90 90 120 P-31m
atom      x     y     z occ   Uiso
Te      1/3   2/3   1/2      .0095
Zn   .20371 .4074     0      .0140
Cu      1/2     0   1/2      .0180
O     .3508 .5190 .2850      .0143
OH        0 .2772  .158      .0290
Ag        0     0     0 .24  .0594
Pb        0     0     0 .30  .0594
Cl        0     0   1/2 .84  .0211
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Parsonsite
Download hom/parsonsite.pdf
Burns P C
Download am/vol85/AM85_801.pdf
American Mineralogist 85 (2000) 801-805
A new uranyl phosphate chain in the structure of parsonsite
_database_code_amcsd 0002459
6.842 10.383 6.670 101.265 98.174 86.378 P-1
atom      x      y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U     .6164  .8406 .1126        .0330  .0214  .0164  .0033  .0093  .0041
Pb1   .3006  .5415 .2694        .0298  .0419  .0200  .0025  .0086  .0071
Pb2   .0451  .7739 .7204        .0370  .0314  .0316  .0018  .0091  .0016
P1     .534  .8187 .6302        .0263  .0159  .0078  .0080  .0038  .0045
P2     .814  .5492  .278        .0224  .0192  .0175  .0029  .0073  .0027
O1     .983   .636  .409 .0211
O2     .335   .484  .597 .0242
O3     .364   .785  .079 .0340
O4     .665   .727  .762 .0234
O5     .703   .625  .118 .0281
O6     .336   .752  .536 .0352
O7     .505   .060  .203 .0229
O8     .855   .899  .141 .0375
O9     .647   .854  .467 .0309
O10    .915   .422  .168 .0291
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Agrinierite
Download hom/agrinierite.pdf
Cahill C L, Burns P C
Download am/vol85/AM85_1294.pdf
American Mineralogist 85 (2000) 1294-1297
The structure of agrinierite: a Sr-containing uranyl oxide hydrate mineral
_database_code_amcsd 0002511
14.094 14.127 24.106 90 90 90 F2mm
atom     x     y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1   .3723 .2336    .5     .015   .013   .017   .014   .000      0      0
U2   .5803 .2710 .5903     .014   .008   .014   .019   .001  -.001   .002
U3   .6160   .25   .75     .014   .011   .015   .017      0      0   .004
U4   .3279 .2402 .3399     .014   .008   .015   .017   .001   .002  -.003
Sr1  .6753     0 .6584 .35 .026
Ca1  .6753     0 .6584 .65 .026
K2   .4930    .5    .5     .039   .061   .043   .011      0      0      0
K3   .6541    .5 .6699     .041   .048   .021   .054      0   .009      0
K4   .5629     0    .5     .027   .018   .042   .022      0      0      0
O1   .2994 .3629 .3508     .007
O2   .5579 .3972 .5847     .017
OH4  .7434 .3036 .5646     .023
O5   .5420 .2640    .5     .027
O6   .4300 .2429 .4128     .025
O7   .6700 .2025 .8338     .012
OH8  .4817 .2908 .3095     .021
O9   .8980 .3900    .5     .013
O10  .6098 .1446 .5937     .019
O11  .2810   .25   .25     .012
O12  .3558 .1180 .3281     .022
O13  .6146 .1255 .7231     .020
O14  .3400 .3590    .5     .028
Wat1 .4650    .5 .6860     .050
Wat2 .2950    .5 .7400     .026
Wat3 .2390    .5 .5628     .021
Wat4 .5020     0 .6420     .038
Wat5 .7760    .5 .5750     .038
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Thornasite
Download hom/thornasite.pdf
Li Y, Krivovichev S V, Burns P C
Download am/vol85/AM85_1521.pdf
American Mineralogist 85 (2000) 1521-1525
The crystal structure of thornasite: A novel interrupted silicate framework
_database_code_amcsd 0002591
29.124 29.124 17.2602 90 90 120 R-3c
atom       x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Th    .15425 .82091   1/12   .017   .017   .014   .009  -.001   .001
Si1    .1684  .9008 -.0861   .016   .020   .012   .007   .001   .005
Si2    .0641  .8073 -.0689   .014   .019   .017   .008  -.002  -.001
Si3    .1595  .9499  .0598   .016   .013   .017   .007   .000   .002
Si4    .0991  .7289 -.0929   .017   .012   .013   .006  -.001   .001
Si5    .0645  .9663  .0512   .036   .039   .060   .022   .000  -.003
Si6        0      0  .3415   .039   .039   .079   .020      0      0
Na1    .1486  .8954  .2413   .114   .076   .030   .065   .008   .003
Na2    .0287  .8237  .1184   .060   .141   .053   .059  -.004   .009
O1     .1925  .8713 -.0390   .027   .028   .019   .017   .007   .010
O2     .1629  .9054  .1074   .045   .016   .017   .017  -.004   .000
O3     .1362  .7548 -.0195   .031   .025   .023   .016  -.016  -.008
O4     .0769  .8109  .0204   .019   .038   .015   .016  -.002  -.004
O5     .0082  .8033 -.0885   .018   .054   .017   .019   .001  -.001
O6     .0587    2/3  -1/12   .022   .011   .041   .006   .006   .011
O7     .0628  .7563 -.1099   .029   .021   .022   .017  -.007  -.005
O8     .1086  .8592 -.1150   .017   .019   .024   .003  -.004   .005
O9     .1658  .9465 -.0346   .030   .017   .015   .010  -.001   .001
O10    .1998  .9313 -.1628   .029   .040   .018   .018   .013   .017
O11    .1033  .9466  .0762   .028   .065   .046   .034   .002   .010
O12    .0960  .0159 -.0067   .066   .049   .089   .022   .008   .023
O13        0      0    .25   .000   .000   .089   .000      0      0
O14    .0432  .9822  .1254   .053   .083   .084   .043   .011  -.009
Wat15  .2323      0    .25   .210   .210   .040   .107   .012   .023
Wat16  .0998  .9422  .2668   .210   .170   .130   .090  -.025   .029
Wat17      0  .8910    .25   .370   .370   .380   .187  -.003  -.002
Wat18  .3072  .0421  .3408   .155   .080   .121   .051   .058  -.009
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Dukeite
 
Burns P C, Roberts A C, Stirling J A R, Criddle A J, Feinglos M N
Download am/vol85/AM85_1822.pdf
American Mineralogist 85 (2000) 1822-1827
Dukeite, Bi24Cr8O57(OH)6(H2O)3, a new mineral from Brejauba, Minas Gerais,
Brazil: Description and crystal structure
_database_code_amcsd 0002599
15.067 15.067 15.293 90 90 120 P31c
atom       x     y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1   -.0237 .8074  .0630        .0192  .0379  .0200  .0184  .0038  .0056
Bi2    .6928 .6693  .0676        .0160  .0263  .0130  .0117 -.0023  .0024
Bi3    .8309 .5245  .0646        .0149  .0175  .0142  .0054  .0021 -.0022
Bi4    .6752 .4764  .2600        .0176  .0133  .0095  .0112  .0008 -.0001
Bi5    .0251 .7021  .2652        .0155  .0151  .0100  .0083  .0007  .0028
Bi6    .2921 .8245  .2649        .0201  .0190  .0078  .0136  .0012  .0002
Bi7    .1701 .9740  .2603        .0228  .0163  .0124  .0118 -.0002 -.0043
Bi8    .1261 .6464  .0651        .0535  .0188  .0050  .0075 -.0009  .0009
Cr1     .166  .836  -.089 .0149
Cr2      2/3   1/3  -.092 .0044
Cr3        0     0  -.088 .0258
Cr4    -.002  .494 -.0999 .0133
O1      .171  .832   .328 .0096
O2      .290  .947   .204 .0096
OH3     .830  .660  -.004 .0096
O4      .553  .340   .201 .0096
O5      .041  .841   .197 .0096
O6      .841  .790   .122 .0096
O7      .709  .548   .132 .0096
O8      .968  .655   .112 .0096
O9      .160  .832   .019 .0096
O10      2/3   1/3   .015 .0096
O11        0     0  -.194 .0096
O12    -.004  .497  -.207 .0096
O13    -.020  .093  -.062 .0096
O14    -.027  .579  -.062 .0096
O15    -.086  .380  -.063 .0096
O16     .671  .234  -.131 .0096
O17     .191  .751  -.126 .0096
O18     .263  .942  -.122 .0096
O19     .055  .813  -.126 .0096
O20     .109  .516  -.065 .0096
O21      2/3   1/3    .33 .0096
O22     .148  .707   .193 .0096
OH23    .017  .500   .105 .0096
Wat24   .339  .744   .105 .0096
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: pure zircon #38
_database_code_amcsd 0002643
6.6102 6.6102 5.986 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0657 .1961   .010   .006   .003      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Dy (15)
_database_code_amcsd 0002644
6.6139 6.6139 5.985 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0658 .1954   .012   .009   .008      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Dy (12)
_database_code_amcsd 0002645
6.6175 6.6175 5.989 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0658 .1955   .011   .007   .007      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Sm+P (28)
_database_code_amcsd 0002646
6.6119 6.6119 5.983 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0658 .1953   .009   .006   .006      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Gd+P (30)
_database_code_amcsd 0002647
6.6213 6.6213 5.9879 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0660 .1959   .008   .006   .005      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Dy+P (33)
_database_code_amcsd 0002648
6.626 6.626 5.986 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0664 .1963   .008   .005   .005      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Er+P (36)
_database_code_amcsd 0002649
6.6355 6.6355 5.989 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0663 .1964   .010   .007   .006      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Yb+P (40)
_database_code_amcsd 0002650
6.6265 6.6265 5.979 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0664 .1965   .009   .006   .006      0      0   .000
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Zircon
Download hom/zircon.pdf
Finch R J, Hanchar J M, Hoskin P W O, Burns P C
Download am/vol86/AM86_681.pdf
American Mineralogist 86 (2001) 681-689
Rare-earth elements in synthetic zircon: Part 2. A single-crystal
X-ray study of xenotime substitution
Sample: Y+P (43)
_database_code_amcsd 0002651
6.6329 6.6329 5.986 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   0   .75   5/8
Zr   0   .75   1/8
O    0 .0663 .1964   .008   .007   .006      0      0   .000
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Becquerelite
Download hom/becquerelite.pdf
Burns P C, Li Y
Download am/vol87/AM87_550.pdf
American Mineralogist 87 (2002) 550-557
The structures of becquerelite and Sr-exchanged becquerelite
_database_code_amcsd 0002789
13.8527 12.3929 14.9297 90 90 90 Pn2_1a
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1   .9104 .4404 .7417 .0095  .0072  .0087  .0127  .0011 -.0009  .0008
U2   .8717 .7513 .7525 .0096  .0079  .0068  .0141  .0013  .0002 -.0005
U3   .9058 .0597 .7493 .0087  .0056  .0079  .0126 -.0003  .0001 -.0014
U4   .6267 .2479 .7221 .0087  .0074  .0063  .0124  .0008 -.0002 -.0010
U5   .6574 .5614 .7087 .0103  .0073  .0081  .0154 -.0012 -.0016  .0009
U6   .6515 .9333 .7112 .0092  .0066  .0101  .0108  .0014 -.0001 -.0001
Ca   .9572 .4221 .4656 .0175  .0197  .0204  .0123 -.0062 -.0049  .0055
O1   .9463  .457 .6264 .0175
O2    .869  .418 .8523 .0286
O3   .9265 .7668 .6445 .0219
O4   .8221  .743 .8627 .0177
O5   .9411  .029 .6345 .0137
O6   .8708  .094 .8611 .0194
O7   .6037  .250 .6035 .0195
O8   .6569  .249 .8388 .0209
O9   .6631  .550 .5895 .0169
O10  .6477  .580 .8266 .0290
O11  .6679  .951 .5929 .0161
O12  .6263  .904 .8280 .0155
O13  .8179  .585 .7190 .0185
O14  .0654  .415 .7758 .0138
O15  .8080  .916 .7429 .0127
O16  .5629  .084 .7232 .0179
OH1  .9904  .620 .8024 .0137
OH2  .9496  .244 .7199 .0157
OH3  .7561  .379 .6924 .0109
OH4  .6959  .748 .6839 .0162
OH5  .9858 .8822 .8077 .0084
OH6  .7554  .126 .6939 .0110
Wat1 .8897  .605 .4870 .0230
Wat2 .1230  .412 .5223 .0314
Wat3 .9469  .245 .5220 .0261
Wat4  .777  .388 .4980 .0256
Wat5 .6983  .758 .4978 .0391
Wat6  .977  .886  .983 .0633
Wat7  .545  .091  .477 .0385
Wat8 .7829  .125 .5050 .0265
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Becquerelite
Download hom/becquerelite.pdf
Burns P C, Li Y
Download am/vol87/AM87_550.pdf
American Mineralogist 87 (2002) 550-557
The structures of becquerelite and Sr-exchanged becquerelite
put occ in tables
Sample: Sr-exchanged becquerelite
_database_code_amcsd 0002790
7.020 7.020 6.992 90 90 120 P3
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1   .9564 .6605  .365     .0238  .0176  .0121  .0275 -.0032  .0000  .0000
Sr1    2/3   1/3 -.137 .61 .0389  .0200  .0200  .0767  .0100      0      0
Sr2      0     0  .866 .66 .0395  .0435  .0435  .0315  .0217      0      0
O1    .981  .693  .117     .0761
O2    .949  .689  .630     .0474
OH3   .319  .914  .320     .0330
O4     2/3   1/3  .314     .0196
O5       0     0  .314     .0061
Wat6  .334  .921  .892     .0381
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Allabogdanite
 
Britvin S N, Rudashevsky N S, Krivovichev S V, Burns P C, Polekhovsky Y S
Download am/vol87/AM87_1245.pdf
American Mineralogist 87 (2002) 1245-1249
Allabogdanite, (Fe,Ni)2P, a new mineral from the Onello meteorite:
The occurence and crystal structure
_database_code_amcsd 0002898
5.792 3.564 6.691 90 90 90 Pnma
atom     x   y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1  .3577 .25 .9357 .75 .0095  .0129  .0084  .0072      0  .0001      0
Ni1  .3577 .25 .9357 .25 .0095  .0129  .0084  .0072      0  .0001      0
Fe2  .4693 .25 .3324 .75 .0111   .014  .0114  .0080      0  .0010      0
Ni2  .4693 .25 .3324 .25 .0111   .014  .0114  .0080      0  .0010      0
P    .2443 .25 .6225     .0071   .009   .007   .005      0  .0002      0
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Autunite
Download hom/autunite.pdf
Locock A J, Burns P C
Download am/vol88/AM88_240.pdf
American Mineralogist 88 (2003) 240-244
The crystal structure of synthetic autunite, Ca[(UO2)(PO4)]2(H2O)11
_database_code_amcsd 0002977
14.0135 20.7121 6.9959 90 90 90 Pnma
atom     x     y      z  occ Uiso
U1   .1250 .5412  .7498      .012
P1   .1245 .5003  .2478      .013
Ca1  .1251 .7500  .4501 .860 .029
O1   .1235 .4551  .7482      .026
O2   .1250 .6278  .7472      .021
O3   .1252 .5440  .0733      .029
O4   .0373 .4560  .2451      .028
O5   .2118 .4557  .2553      .032
O6   .1206 .5452  .4226      .023
O7   .7591 .2500  .2851      .041
O8   .2368 .6647  .3510      .072
O9   .0126 .6645  .3438      .063
O10  .0002 .2500  .2833      .055
O11  .1263 .7500  .0757      .039
O12  .3257 .6614 -.0255      .062
O13  .0759 .3379  .0243      .057
H1   .7260 .2830  .2220      .050
H2   .1970 .6330  .4120      .050
H3   .2210 .6540  .2150      .050
H4   .0330 .6191  .3350      .050
H5   .0080 .6650  .2010      .050
H6   .0370 .2851  .2330      .050
H7   .1300 .7056  .0440      .050
H8   .2720 .6740  .0580      .050
H9   .3972 .6550 -.0270      .050
H10  .0680 .3819  .0750      .050
H11  .1483 .3360  .0220      .050
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Cafetite
Download hom/cafetite.pdf
Krivovichev S V, Yakovenchuk V N, Burns P C, Pakhomovsky Y A, Menshikov Y P
Download am/vol88/AM88_424.pdf
American Mineralogist 88 (2003) 424-429
Cafetite, Ca[Ti2O5](H2O): Crystal structure and revision of chemical formula
Locality: alkaline rocks in the Afrikanda massif, Kola Peninsula, Russia
_database_code_amcsd 0002986
4.9436 12.109 15.911 90 98.937 90 P2_1/n
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti1   .8280 .69732 .45767 .0081  .0090  .0066  .0076 -.0003 -.0021  .0000
Ti2   .2259 .51318 .43865 .0094  .0102  .0088  .0083 -.0001 -.0016  .0005
Ti3   .9742 .91031 .57249 .0078  .0091  .0074  .0060  .0002 -.0018  .0007
Ti4   .5820 .11252 .54933 .0077  .0091  .0069  .0060  .0001 -.0018 -.0004
Ca1   .5198 .95070 .74009 .0149  .0171  .0154  .0107 -.0022 -.0026 -.0011
Ca2   .5906 .30997 .37755 .0098  .0103  .0085  .0097  .0002 -.0016 -.0011
O1    .9544  .4030  .4588 .0087  .0079  .0103  .0072  .0010 -.0011 -.0010
O2    .6707  .8122  .5478 .0090  .0071  .0091  .0100 -.0013 -.0015 -.0019
O3    .8802  .1926  .5150 .0117  .0139  .0092  .0126 -.0016  .0033 -.0013
O4    .2691  .0043  .5342 .0087  .0107  .0088  .0063  .0001  .0006  .0010
O5    .5430  .6009  .4870 .0107  .0102  .0117  .0089 -.0007 -.0025 -.0006
O6    .4351  .2114  .6174 .0100  .0116  .0102  .0068  .0010 -.0034 -.0010
O7    .7844  .0199  .6331 .0101  .0099  .0120  .0071  .0007 -.0033 -.0007
O8    .1721  .8480  .6616 .0114  .0156  .0104  .0070  .0011 -.0018 -.0001
O9W   .2450  .2208  .2645 .0154  .0150  .0220  .0073  .0019 -.0029  .0014
O10W  .2148  .1098  .7410 .0153  .0160  .0179  .0112 -.0030 -.0014 -.0001
O11   .3218  .4661  .3440 .0144  .0190  .0129  .0105  .0076  .0008 -.0004
O12   .9673  .6219  .3763 .0126  .0140  .0139  .0096  .0048 -.0008  .0011
H1     .069   .211   .282 .0430
H2     .079   .083   .696 .0430
H3     .167   .246   .209 .0430
H4     .302   .162   .709 .0430
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Marecottite
Download hom/marecottite.pdf
Brugger J, Burns P C, Meisser N
Download am/vol88/AM88_676.pdf
American Mineralogist 88 (2003) 676-685
Contribution to the mineralogy of acid drainage of uranium minerals:
Marecottite and the zippeite-group
Locality: La Creusaz uranium prospect near Les Marecottes, Western Swiss Alps, Switzerland
_database_code_amcsd 0003077
10.815 11.249 13.851 66.224 72.412 69.955 P-1
atom       x     y      z occ Uiso
U1     .5444 .8932  .1285     .015
U2    -.0290 .6004  .3627     .014
U3     .2059 .8722  .1226     .014
U4     .3110 .5786  .3648     .014
S1     .1232 .1251 -.1263     .015
S2     .3706 .3844  .6341     .016
Mg1        0   1/2      0 .62 .022
Mn1        0   1/2      0 .38 .022
Mg2      1/2     0    1/2 .72 .016
Mn2      1/2     0    1/2 .28 .016
Mg3        0     0    1/2 .82 .020
Mn3        0     0    1/2 .18 .020
O1     .2810 .7020  .4170     .034
O2     .6090 .0487 -.0225     .016
O3     .4410 .4593  .6514     .012
O4     .4480 .0060  .1933     .019
O5     .1150 .0918 -.0130     .018
O6     .1190 .5239  .4750     .017
O7     .2710 .0716 -.1720     .010
O8     .0510 .4630  .3182     .025
O9     .0410 .0603 -.1485     .017
O10    .4240 .2424  .6860     .013
O11    .0770 .2741 -.1712     .010
O12    .2270 .4300  .6718     .017
O13    .1730 .9697  .2030     .012
O14   -.1210 .7460  .3980     .028
O15    .3590 .4482  .3091     .020
O16    .3960 .4032  .5178     .020
O17    .1420 .7033  .2643     .017
OH18   .4050 .7255  .1927     .021
O19    .2280 .7850  .0330     .026
O20    .6470 .7720  .0700     .029
Wat21  .4070 .8790  .4730     .032
Wat22  .1820 .0140  .3878     .029
Wat23  .9170 .9890  .3890     .041
Wat24  .9360 .2110  .4390     .029
Wat25  .1060 .3010  .0750     .035
Wat26  .6060 .0430  .3380     .039
Wat27 -.1540 .4920  .1388     .029
Wat28  .1130 .5700  .0560     .040
Wat29  .3400 .1730  .4500     .033
Wat30  .2480 .2700  .2230     .062
Wat31  .8820 .1800  .1900     .060
Wat32  .3330 .7170  .6720     .076
Wat33  .5020 .2950  .1070     .094
Wat34  .5870 .5260  .0890     .076
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Fontanite
Download hom/fontanite.pdf
Hughes K-A, Burns P C
Download am/vol88/AM88_962.pdf
American Mineralogist 88 (2003) 962-966
A new uranyl carbonate sheet in the crystal structure of fontanite,
Ca[(UO2)3(CO3)2O2](H2O)6
_database_code_amcsd 0003131
6.968 17.276 15.377 90 90.064 90 P2_1/n
atom         x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U(1)     .5267 .2371 .8372 .025   .011   .044   .020  -.002  -.003   .002
U(2)     .0267 .2843 .7301 .024   .011   .036   .024  -.001  -.002   .002
U(3)     .0257 .1952 .9483 .024   .010   .043   .019  -.001  -.003   .002
Ca(1)    .9410 .5174 .7848 .043   .037   .052   .039  -.001   .000   .003
C(1)     .5320 .3175 .6656 .001
C(2)     .5270 .1688 .0150 .006
O(1)     .0230 .2880 .9900 .049
O(2)     .0400 .3509 .5966 .015
O(3)     .5130 .1440 .7900 .049
Wat(4)  -.0880 .4550 .9350 .059
O(5)     .0130 .3746 .7780 .054
O(6)    -.3160 .1764 .9690 .036
O(7)     .8440 .2340 .8330 .037
O(8)     .0280 .1451 .0940 .035
O(9)     .6840 .2920 .7004 .030
O(10)    .3700 .3022 .7074 .032
O(11)    .2070 .2380 .8348 .029
O(12)    .5410 .3314 .8904 .036
O(13)    .3710 .1867 .9776 .021
O(14)    .0360 .0993 .9098 .030
Wat(15)  .7860 .6070 .8880 .041
Wat(16)  .2390 .4930 .6900 .055
Wat(17)  .2030 .5710 .8690 .062
Wat(18)  .8080 .4980 .6390 .052
Wat(19)  .5900 .4760 .7980 .082
O(20)    .0380 .1998 .6699 .033
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Studtite
Download hom/studtite.pdf
Burns P C, Hughes K-A
Download am/vol88/AM88_1165.pdf
American Mineralogist 88 (2003) 1165-1168
Studtite, [(UO2)(O2)(H2O)2](H2O)2: The first structure of a peroxide mineral
_database_code_amcsd 0003153
14.068 6.721 8.428 90 123.356 90 C2/c
atom      x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1        0     0     0 .0193  .0221  .0241  .0157 -.0001  .0130 -.0005
O1    .0073 -.249  .074  .031   .045   .027   .028   .000   .025  -.002
O2    .0623  .114 .3081  .028   .032   .029   .029  -.009   .021  -.008
O3    .2026  .038  .179  .039   .029   .061   .024   .001   .012  -.006
O4   -.1565 -.524  .061  .031   .030   .029   .038  -.006   .020  -.006
H1     .255   .03  .317   .03
H2     .242  -.06   .15   .03
H3    -.102  -.44   .06   .03
H4    -.131 -.662   .08   .03
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Glagolevite
 
Krivovichev S V, Armbruster T, Organova N I, Burns P C, Seredkin M V, Chukanov N V
Download am/vol89/AM89_1138.pdf
American Mineralogist 89 (2004) 1138-1141
Incorporation of sodium into the chlorite structure: the crystal structure
of glagolevite, Na(Mg,Al)6[Si3AlO10](OH,O)8
_database_code_amcsd 0003597
5.3580 9.2810 14.574 90.00 97.08 90.00 C1
atom      x      y      z  occ  Uiso
Mg1    .242  .5794  .4995      .0075
Mg2   -.259 -.5860 -.4995      .0075
Mg3    .246  .2457  .4986      .0075
Mg4    .243  .7495  .0011      .0075
Mg5    .247  .4145  .9999      .0075
Mg6   -.253 -.4189 -.9991      .0075
Na1   -.512   .751   .805  .30  .035
Na2   -.556  -.735  -.793  .10  .035
Na3    .414  -.426  -.803  .18  .035
Si1  -.0333  .5797  .6897      .0063
Si2    .488   .738  .6758 .199 .0063
Si3   .4876  .4198  .6921 .801 .0063
Si4   .0194 -.5837 -.6897      .0063
Si5   -.457 -.4107 -.6878 .383 .0063
Si6  -.5006 -.7581 -.6930 .617 .0063
O1    -.059  .5824  .5764      .0106
O2     .253  .5163  .7300 .801 .0106
O3    -.038  .7469  .7316 .801 .0106
O4    -.237  .4792  .7357 .801 .0106
O5     .256   .641   .710 .199 .0106
O6    -.039  .4050   .710 .199 .0106
O7    -.266   .661   .729 .199 .0106
O8     .430  .7481  .5664      .0106
O9     .263  -.490  -.720 .383 .0106
O10   -.248  -.509 -.7309 .383 .0106
O11    .070  -.747  -.726 .383 .0106
O12    .058 -.5843 -.5780      .0106
O13    .223  -.687 -.7344 .617 .0106
O14    .033 -.4226 -.7345 .617 .0106
O15   -.256  -.658 -.7309 .617 .0106
O16   -.447 -.7517 -.5785      .0106
O17    .436  .4140  .5719      .0106
O18   -.447 -.4204 -.5782      .0106
OH19   .409  .5841  .9286      .0106
OH20  -.378 -.5846 -.9307      .0106
OH21   .116  .5829  .0709      .0106
OH22  -.092 -.5868 -.0735      .0106
OH23   .619  .7511  .0719      .0106
OH24  -.598 -.7477 -.0690      .0106
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Hallimondite
Download hom/hallimondite.pdf
Locock A J, Burns P C, Flynn T M
Download am/vol90/AM90_240.pdf
American Mineralogist 90 (2005) 240-246
The role of water in the structures of synthetic hallimondite, Pb2[(UO2)(AsO4)2](H2O)n
and synthetic parsonsite, Pb2[(UO2)(PO4)2](H2O)n, 0 < n < 0.5
_database_code_amcsd 0003720
7.1153 10.4780 6.8571 101.178 95.711 86.651 P-1
atom      x     y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .6186 .8400 .0988     .010   .016   .007   .008   .001   .003   .001
Pb1   .3090 .5416 .2785     .016   .018   .019   .012  -.001   .003   .002
Pb2   .0451 .7776 .7170     .018   .021   .012   .022   .001   .006   .000
As1   .5365 .8167 .6206     .009   .013   .007   .007   .000   .002   .000
As2   .8238 .5494 .2763     .010   .011   .009   .009   .001   .001   .002
O1    .0022 .6340 .4155     .018   .012   .022   .018  -.005  -.002   .000
O2    .3486 .4738 .5851     .014   .013   .019   .013   .000   .005   .007
O3    .3859 .7840 .0731     .021   .019   .025   .019  -.004   .002   .005
O4    .6811 .7288 .7623     .015   .022   .015   .007   .003   .000   .002
O5    .7149 .6298 .1057     .020   .034   .011   .013   .006  -.001   .004
O6    .3323 .7477 .5346     .017   .014   .017   .017  -.004   .002  -.003
O7    .5018 .0540 .1927     .019   .040   .009   .008   .008   .002   .001
O8    .8504 .8978 .1144     .021   .022   .022   .021  -.009   .005   .002
O9    .6524 .8562 .4429     .019   .022   .023   .013  -.002   .004   .005
O10   .9230 .4099 .1582     .021   .029   .014   .019   .009   .009   .002
Wat11 .0500 .9720 .4740 .29 .073
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Parsonsite
Download hom/parsonsite.pdf
Locock A J, Burns P C, Flynn T M
Download am/vol90/AM90_240.pdf
American Mineralogist 90 (2005) 240-246
The role of water in the structures of synthetic hallimondite, Pb2[(UO2)(AsO4)2](H2O)n
and synthetic parsonsite, Pb2[(UO2)(PO4)2](H2O)n, 0 < n < 0.5
_database_code_amcsd 0003721
6.8432 10.4105 6.6718 101.418 98.347 86.264 P-1
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1   .6163 .8401 .1140 .012   .016   .008   .011   .000   .003   .002
Pb1  .3010 .5450 .2703 .017   .018   .019   .014  -.001   .003   .003
Pb2  .0457 .7735 .7226 .017   .019   .011   .020   .000   .004   .000
P1   .5348 .8178 .6329 .011   .014   .008   .010   .001   .002   .001
P2   .8156 .5490 .2778 .011   .012   .009   .012   .001   .001   .002
O1   .9827 .6338 .4061 .016   .019   .013   .016  -.001   .002  -.001
O2   .3352 .4808 .5929 .018   .018   .020   .017  -.002   .003   .008
O3   .3673 .7895 .0765 .020   .019   .020   .022   .001   .002   .006
O4   .6695 .7313 .7665 .016   .024   .011   .013   .007   .004   .005
O5   .7018 .6219 .1158 .017   .026   .012   .013   .005   .001   .005
O6   .3402 .7547 .5399 .017   .015   .015   .021  -.003   .002   .002
O7   .5007 .0597 .1997 .017   .028   .009   .015   .005   .008   .004
O8   .8608 .8934 .1421 .022   .018   .026   .023  -.004   .001   .005
O9   .6434 .8524 .4693 .017   .025   .015   .012  -.004   .004   .004
O10  .9147 .4231 .1644 .017   .017   .014   .021   .004   .004   .007
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Oursinite
Download hom/oursinite.pdf
Kabatko K A, Burns P C
Download am/vol91/AM91_333.pdf
American Mineralogist 91 (2006) 333-336
A novel arrangement of silicate tetrahedra in the uranyl silicate sheet of
oursinite, (Co0.8Mg0.2)[(UO2)(SiO3OH)]2(H2O)6
_database_code_amcsd 0004122
7.0494 17.550 12.734 90 90 90 Cmca
atom     x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Co       0     .5      0  .8  .0218  .0242  .0186  .0225      0      0 -.0014
Mg       0     .5      0  .2  .0218  .0242  .0186  .0225      0      0 -.0014
U        0 .20567 .18049     .01210 .00754  .0177 .01106      0      0  .0007
Si       0  .2991 -.0716      .0140  .0131  .0198  .0091      0      0  .0017
O1       0  .1035  .1685       .023   .020   .015   .034      0      0  -.001
O2       0  .3082  .1944       .022   .030   .023   .014      0      0  -.002
O3       0  .2261  .0060      .0177   .019   .022   .012      0      0  -.001
O4   .1756  .3003 -.1538      .0188   .009   .035   .013  -.001   .001   .003
Oh5      0  .3779  .0016       .022   .034   .017   .017      0      0  -.003
Ow6  .2006  .4979  .1177       .050   .052   .036   .062   .001  -.029  -.013
Ow7     .5  .3998  .1212       .036   .050   .026   .031      0      0   .002
H1       0   .382   .076        .05
H2    .275   .483   .062        .05
H3    .231   .549   .136        .05
H4      .5   .369   .183        .05
H5      .5   .377   .053        .05
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Ba(NpO2)(PO4)(H2O)
 
Forbes T Z, Burns P C
Download am/vol91/AM91_1089.pdf
American Mineralogist 91 (2006) 1089-1093
Ba(NpO2)(PO4)(H2O), its relationship to the uranophane group, and implications
for Np incorporation in uranyl minerals
_database_code_amcsd 0004163
6.905 7.108 13.321 90 105.02 90 P2_1/n
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba   .2154 .4401 .1433 .016   .017   .013   .018   .000   .005   .002
Np   .7031 .7643 .1766 .010   .012   .008   .008   .000   .001  -.001
P    .8430 .7792 .4226 .011   .015   .008   .008   .001   .001   .000
O1   .7188 .0999 .1451 .014   .023   .008   .010   .002   .000   .005
O2   .6383 .4321 .1608 .013   .025   .006   .006   .000  -.001  -.002
O3   .8181 .3373 .0264 .016   .015   .020   .014   .001   .007   .002
O4   .9487 .7123 .6973 .016   .016   .014   .006  -.001   .003   .003
O5   .5540 .7434 .9961 .016   .017   .020   .008  -.002   .001   .001
O6   .9620 .7296 .1652 .019   .017   .019   .025   .000   .013   .001
O7   .1597 .0614 .1251 .038   .038   .021   .058   .004   .016   .003
H7A   .232  .957  .101 .050
H7B   .184  .079  .070 .050
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Metaschoepite
Download hom/metaschoepite.pdf
Klingensmith A L, Deely K M, Kinman W S, Kelly V, Burns P C
Download am/vol92/AM92_662.pdf
American Mineralogist 92 (2007) 662-669
Neptunium incorporation in sodium-substituted metaschoepite
Locality: Katanga, Congo
Sample: Natural
_database_code_amcsd 0004315
14.6801 14.0287 16.7196 90 90 90 Pbcn
atom        x      y      z occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Na21     .503   .672   .295 .24   .040
U1     .23381 .74397 .37478     .01545  .0264 .00816  .0118 -.00032  .0002 -.00215
U2     .28634 .76845 .60325     .01605  .0315 .00797 .00865   .0026 -.0018 -.00103
U3     .25577 .51214 .23933     .01607  .0328  .0084 .00695   .0007 -.0014  .00036
U4     .25591 .51731 .51083     .01707  .0316 .00946  .0101  -.0007  .0015  .00165
O1      .1748  .7406  .6145       .035
O2      .1475  .4622  .2320       .032
O3      .1206  .7443  .4156       .026
O4      .4098  .7847  .5967       .019
O5      .3678  .5610  .2511       .024
O6      .1391  .5483  .5295       .021
O7      .3420  .7440  .3315       .028
O8      .3699  .4841  .4895       .026
O9      .2517  .9229  .6173      .0184
OH10    .2082  .3619  .4680       .020
OH11    .2928  .6751  .4885       .028
OH12    .2144  .5628  .3722      .0140
OH13    .3117  .6015  .6385       .017
OH14    .1883  .6854  .2439      .0148
OH15    .1894  .8851  .3128       .016
Wat16A      0  .7528    .25 .59   .040
Wat16B      0   .659    .25 .47   .040
Wat17   .4994  .4181  .1441 .78   .040
Wat18  -.0195  .6443  .5691 .94   .040
Wat19   .0268  .5492  .3679 .81   .040
Wat20   .4972  .6469  .4223 .63   .040
Wat22      .5   .794    .25 .53   .040
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Metaschoepite
Download hom/metaschoepite.pdf
Klingensmith A L, Deely K M, Kinman W S, Kelly V, Burns P C
Download am/vol92/AM92_662.pdf
American Mineralogist 92 (2007) 662-669
Neptunium incorporation in sodium-substituted metaschoepite
Locality: synthetic
Sample: Na-Ms-CRY
_database_code_amcsd 0004316
14.7050 14.0565 16.7051 90 90 90 Pbcn
atom        x       y       z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Na21    .5025   .6593   .2756 .545   .040
U1     .23566 .739966 .382441      .01284 .02174 .00874 .00805 -.00061 -.00010  .00018
U2     .27743 .764029 .610028      .01368 .02134 .00830 .01139  .00077 -.00230 -.00190
U3     .25494 .515225 .242744      .01410 .02619 .00854 .00757 -.00025 -.00077 -.00003
U4     .25380 .517051 .515841      .01329 .02316 .00811 .00860  .00063  .00093  .00093
O1      .1613   .7403   .6273       .0321   .034   .022   .040    .000    .001   -.009
O2      .1407   .4769   .2292       .0305   .033   .039   .019   -.005    .001   -.005
O3      .1205   .7514   .4139       .0245   .019   .019   .036    .000    .003    .000
O4      .3964   .7804   .6015       .0183   .026   .018   .010   -.002    .000   -.004
O5      .3692   .5517   .2597       .0253   .030   .022   .024    .003    .000   -.004
O6      .1372   .5388   .5383       .0206   .020   .024   .018    .001    .006    .001
O7      .3487   .7302   .3468       .0255   .024   .026   .027   -.007    .002   -.011
O8      .3694   .4935   .4890       .0292   .030   .029   .028    .003    .006    .009
O9      .2419   .9185   .6219       .0217   .046   .012   .007    .006   -.003   .0004
OH10    .2113   .3613   .4716       .0172   .034   .008   .009    .001   -.001  -.0002
O11     .2737   .6741   .4984       .0245   .049   .017   .008   -.004   -.011   -.001
OH12    .2116   .5622   .3781       .0151   .030   .009   .006    .003   -.003  -.0011
OH13    .3086   .6001   .6456       .0152   .030   .009   .007    .000    .000  -.0002
OH14    .1936   .6859   .2487       .0153   .030   .011   .005   -.001    .000    .000
OH15    .2137   .8797   .3136       .0137
Wat16A      0    .723     .25  .39   .040
Wat16B      0    .681     .25  .46   .040
Wat17   .4924   .4026   .1551 .785   .040
Wat18  -.0195   .6642   .5530 .967   .040
Wat19   .0272   .5486   .3775 .926   .040
Wat20   .5067   .6224   .4010 .674   .040
Wat22      .5   .8186     .25 .774   .040
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Metaschoepite
Download hom/metaschoepite.pdf
Klingensmith A L, Deely K M, Kinman W S, Kelly V, Burns P C
Download am/vol92/AM92_662.pdf
American Mineralogist 92 (2007) 662-669
Neptunium incorporation in sodium-substituted metaschoepite
Locality: synthetic
Sample: Na-Ms-CRY-Np
_database_code_amcsd 0004317
14.6401 14.0417 16.7044 90 90 90 Pbcn
atom        x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na21    .5011  .6628  .2840 .61   .040
U1     .23574 .74017 .38168     .01470  .0240  .0097  .0104 -.0011  .0006  .0000
U2     .27735 .76422 .60929     .01475  .0239  .0086  .0117  .0005 -.0023 -.0017
U3     .25531 .51527 .24250     .01534  .0282  .0087  .0092 -.0003 -.0008 -.0006
U4     .25387 .51696 .51512     .01435  .0250  .0083  .0097  .0004  .0005  .0010
O1      .1684  .7423  .6263       .030   .045   .001   .043   .010   .005  -.001
O2      .1449  .4774  .2305       .032   .040   .046   .009   .005   .007  -.012
O3      .1203  .7522  .4109       .029   .023   .029   .034   .013  -.013   .003
O4      .3960  .7779  .6012       .029   .033   .032   .021   .004  -.011  -.003
O5      .3693  .5483  .2620       .024   .017   .027   .027   .000  -.012  -.017
O6      .1368  .5341  .5368       .021   .012   .026   .026   .003  -.010   .009
O7      .3473  .7327  .3479       .019   .006   .026   .024  -.001  -.003  -.009
O8      .3666  .4960  .4876       .028   .037   .024   .022   .001  -.003   .007
O9      .2417  .9217  .6212      .0124
OH10    .2137  .3604  .4705       .013
O11     .2730  .6734  .4989       .018
OH12    .2141  .5627  .3763       .016
OH13    .3057  .6004  .6460       .013
OH14    .1921  .6845  .2491       .017
OH15    .2108  .8792  .3133       .015
Wat16A      0   .738    .25 .33   .040
Wat16B      0   .683    .25 .60   .040
Wat17   .4953  .4039  .1489 .98   .040
Wat18  -.0163  .6641  .5496       .040
Wat19   .0233  .5480  .3758 .98   .040
Wat20   .5061  .6206  .4020 .70   .040
Wat22      .5  .8198    .25 .84   .040
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Metaschoepite
Download hom/metaschoepite.pdf
Klingensmith A L, Deely K M, Kinman W S, Kelly V, Burns P C
Download am/vol92/AM92_662.pdf
American Mineralogist 92 (2007) 662-669
Neptunium incorporation in sodium-substituted metaschoepite
Locality: synthetic
Sample: Na-Ms-AB1
_database_code_amcsd 0004318
14.6317 14.0147 16.6977 90 90 90 Pbcn
atom        x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na21    .5064  .6764  .2832 .58   .040
U1     .23479 .74265 .37739     .01824  .0275  .0125  .0147  .0005  .0000 -.0019
U2     .28370 .76835 .60448     .01861  .0327  .0126  .0105  .0020 -.0017 -.0018
U3     .25685 .51221 .24135     .01698  .0310  .0123  .0077  .0008 -.0012  .0001
U4     .25692 .51835 .51248     .02172  .0353  .0144  .0155 -.0006  .0005  .0009
O1      .1700  .7462  .6131       .042   .061   .021   .044   .006  -.026  -.010
O2      .1506  .4654  .2326       .037   .078   .014   .019   .016  -.016  -.009
O3      .1206  .7424  .4156       .024   .026   .022   .025  -.002   .014   .013
O4      .4025  .7837  .5983       .021   .043   .009   .010   .003   .001   .003
O5      .3715  .5586  .2508       .027   .017   .028   .034  -.013   .009  -.002
O6      .1415  .5477  .5317       .035   .034   .028   .044   .002  -.029   .018
O7      .3449  .7419  .3368       .024   .025   .025   .023   .000  -.010  -.013
O8      .3670  .4875  .4898       .049   .102   .030   .013   .000   .004   .002
O9      .2491  .9237  .6195       .033   .069   .024   .006  -.001   .002   .005
OH10    .2085  .3638  .4705       .023   .034   .011   .023   .001   .000  -.005
OH11    .2903  .6729  .4909       .042   .092   .016   .018  -.005  -.005   .004
OH12    .2147  .5635  .3747       .021   .043   .009   .011  -.001  -.001   .001
OH13    .3121  .6030  .6412       .020   .039   .008   .012  -.003   .000   .001
OH14    .1893  .6840  .2449       .018   .017   .018   .019  -.004  -.002   .006
OH15    .1907  .8840  .3156       .022
Wat16A      0   .755    .25 .26   .040
Wat16B      0   .662    .25 .74   .040
Wat17   .5008  .4049  .1450 .75   .040
Wat18  -.0183  .6485  .5637 .87   .040
Wat19   .0264  .5449  .3768 .89   .040
Wat20   .4983  .6369  .4152 .61   .040
Wat22      .5   .817    .25 .66   .040
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Metaschoepite
Download hom/metaschoepite.pdf
Klingensmith A L, Deely K M, Kinman W S, Kelly V, Burns P C
Download am/vol92/AM92_662.pdf
American Mineralogist 92 (2007) 662-669
Neptunium incorporation in sodium-substituted metaschoepite
Locality: synthetic
Sample: Na-Ms-AB2
_database_code_amcsd 0004319
14.6592 14.0358 16.7148 90 90 90 Pbcn
atom        x      y       z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Na21     .510   .684    .276 .235   .040
U1     .23414 .74380 .374763      .01425  .0197 .01137 .01163 -.00003 -.00099 -.00143
U2     .28636 .76851  .60317      .01568  .0250 .01074 .01126  .00214 -.00102 -.00153
U3     .25637 .51220 .239215      .01576  .0276 .01094 .00872  .00096 -.00104  .00007
U4     .25652 .51717  .51109      .01603  .0249 .01192 .01126 -.00124  .00134  .00111
O1      .1683  .7458   .6126        .032   .031   .015   .049   -.001   -.011   -.002
O2      .1452  .4616   .2319       .0290   .035   .031   .021    .003   -.004   -.004
O3      .1225  .7450   .4163       .0202   .017   .021   .022    .000    .005    .005
O4      .4057  .7845   .5964       .0194   .020   .015   .023   -.004    .000    .003
O5      .3699  .5601   .2511       .0228   .031   .013   .025   -.003   -.004    .000
O6      .1407  .5489   .5293       .0266   .027   .027   .026    .000    .003   -.006
O7      .3449  .7463   .3310       .0261   .020   .031   .027    .001    .002   -.012
O8      .3721  .4840   .4895       .0293   .022   .041   .026    .005   -.002    .003
O9      .2524  .9225   .6175        .029   .063   .010   .013    .005    .003   -.001
OH10    .2053  .3617   .4685       .0187   .037   .007   .012    .003    .007    .002
OH11    .2966  .6736   .4881        .040   .091   .016   .012   -.008   -.026    .003
OH12    .2123  .5634   .3726       .0179   .035   .012   .007    .008    .002    .002
OH13    .3123  .6005   .6387       .0168   .030   .009   .011   -.004   -.001    .001
OH14    .1869  .6830   .2435       .0169   .022   .016   .012   -.007   -.001   -.001
OH15    .1880  .8848   .3135       .0180
Wat16A      0   .751     .25 .380   .040
Wat16B      0  .6543     .25  .48   .040
Wat17   .5004  .4164   .1427 .681   .040
Wat18  -.0234  .6449   .5705 .801   .040
Wat19   .0294  .5496   .3701 .777   .040
Wat20   .4959  .6404   .4199 .597   .040
Wat22      .5  .8089     .25  .51   .040
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Cobaltite
Download hom/cobaltite.pdf
Fleet M E, Burns P C
Download cm/vol28/CM28_719.pdf
The Canadian Mineralogist 28 (1990) 719-723
Structure and twinning of cobaltite
_database_code_amcsd 0005243
5.5833 5.5892 5.5812 90 90 90 Pca2_1
atom      x      y       z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Co   .99504 .25909       0   .298   .167   .251  -.003   .008   .014
As   .61885 .86935 .616687   .426   .288   .346  -.019  -.002  -.026
S    .38266 .63129  .37996   .359   .242   .346   .027  -.039   .060
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Stillwellite-(Ce)
Download hom/stillwellitece.pdf
Burns P C, Hawthorne F C, MacDonald D J, Ventura G D, Parodi G
Download cm/vol31/CM31_147.pdf
The Canadian Mineralogist 31 (1993) 147-152
The crystal structure of stillwellite
_database_code_amcsd 0005293
6.841 6.841 6.702 90 90 120 P3_1
atom      x       y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce   .41184 -.00016      0  .49 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
La   .41184 -.00016      0  .35 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
Nd   .41184 -.00016      0  .07 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
Th   .41184 -.00016      0  .05 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
Pr   .41184 -.00016      0  .03 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
Ca   .41184 -.00016      0  .01 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
Sm   .41184 -.00016      0  .01 .0042  .0050  .0040  .0033  .0020 -.0002 -.0002
Si    .4167   .0001 -.5008      .0026  .0031  .0040  .0009  .0020  .0000 -.0004
B    -.1104   .0005  .0060      .0163  .0041  .0174  .0333  .0097  .0132  .0209
O1    .1416  -.3961 -.0042      .0085  .0114  .0072  .0051  .0033 -.0011 -.0017
O2    .5340   .3949  .0038      .0086  .0149  .0058  .0051  .0050 -.0003 -.0023
O3a  -.0037   .0562 -.7825      .0062  .0084  .0063  .0028  .0028  .0017  .0019
O3b   .0543  -.0012  .1194      .0062  .0084  .0063  .0028  .0028  .0017  .0019
O4    .6571  -.1945  .0214      .0057  .0060  .0049  .0056  .0022 -.0013  .0018
O5    .8493   .1963 -.0242      .0062  .0075  .0029  .0078  .0024  .0036  .0039
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Colemanite
Download hom/colemanite.pdf
Burns P C, Hawthorne F C
Download cm/vol31/CM31_297.pdf
The Canadian Mineralogist 31 (1993) 297-304
Hydrogen bonding in colemanite: An X-ray and structure-energy study
_database_code_amcsd 0005295
8.712 11.247 6.091 90 110.12 90 P2_1/a
atom      x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .6348 .21106 .73664   .94 .0102  .0094  .0118  .0073  .0007  .0002  .0003
B1    .3343  .2126  .3136       .0075  .0065  .0087  .0069 -.0001  .0019  .0003
B2    .0397  .1709  .1622       .0066  .0059  .0069  .0065  .0002  .0014 -.0004
B3    .2207  .0523  .4962       .0069  .0069  .0080  .0058 -.0005  .0023 -.0001
O1   -.0182 .24675  .3156       .0091  .0063  .0114  .0088  .0018  .0017 -.0031
O2    .1886  .2314  .1390       .0081  .0049  .0112  .0074 -.0009  .0011  .0026
Oh3  -.0798  .1639 -.0724       .0102  .0083  .0115  .0072  .0018 -.0020 -.0020
O4    .3422  .1480  .5098       .0107  .0088  .0142  .0069 -.0044 -.0003  .0036
O5    .0872 .05558   .271       .0076  .0074  .0063  .0072 -.0004  .0000 -.0001
Oh6   .2945  -.066  .5144       .0130  .0172  .0100  .0103  .0057  .0026  .0012
Oh7   .1668   .077  .6972       .0108  .0120  .0128  .0090 -.0018  .0054 -.0012
OW8   .6137  .0187  .9008       .0178  .0190  .0166  .0173 -.0003  .0056  .0028
H1    -.075   .085  -.130       .0200
H2     .334  -.101   .669       .0200
H3      .08   .025   .699       .0200
H4     .701  -.025   .010       .0200
H5     .516  -.013   .919       .0200
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Meyerhofferite
Download hom/meyerhofferite.pdf
Burns P C, Hawthorne F C
Download cm/vol31/CM31_305.pdf
The Canadian Mineralogist 31 (1993) 305-312
Hydrogen bonding in meyerhofferite: An X-ray and structure energy study
from Mount Blanco, Death Valley, California
Locality: Mount Blanco, Death Valley, California, USA
_database_code_amcsd 0005296
6.632 8.337 6.4748 90.81 101.97 86.76 P-1
atom      x      y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .01073 .37602 .2444 .0106  .0118  .0113  .0091 -.0013  .0027  .0003
B1    .3168  .7974 .4855 .0112  .0114  .0121  .0100 -.0024  .0016 -.0011
B2    .2879  .6323 .1654 .0096  .0081  .0119  .0096 -.0003  .0035 -.0002
B3    .0393  .2652 .6992 .0094  .0084  .0109  .0093 -.0003  .0030 -.0002
O1    .4042  .7358 .3274 .0137  .0095  .0183  .0135 -.0028  .0030 -.0049
Oh2   .4224  .8874 .6483 .0155  .0117  .0191  .0159 -.0051  .0025 -.0050
O3    .1150  .7776 .4925 .0125  .0097  .0186  .0098 -.0043  .0029 -.0030
Oh4   .3363  .4617 .2059 .0149  .0126  .0124  .0214  .0028  .0082  .0021
O5    .0617  .6519 .1481 .0099  .0073  .0129  .0096  .0003  .0025 -.0020
Oh6   .1694  .3799 .6186 .0119  .0088  .0151  .0127 -.0028  .0037  .0008
OW7   .1521  .1071 .2112 .0161  .0174  .0153  .0157 -.0005  .0036 -.0005
Oh8   .1540  .1223 .7989 .0152  .0168  .0145  .0151  .0061  .0069  .0024
Oh9   .3315  .6711 .9564 .0129  .0124   .016  .0117 -.0015  .0053  .0005
H1     .563   .901  .642 .0200
H2     .453   .429  .148 .0200
H3     .313   .352  .642 .0200
H4     .253   .065  .733 .0200
H5     .373   .779  .951 .0200
H6     .052   .032  .227 .0200
H7     .164   .104  .066 .0200
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Dietzeite
Download hom/dietzeite.pdf
Burns P C, Hawthorne F C
Download cm/vol31/CM31_313.pdf
The Canadian Mineralogist 31 (1993) 313-319
The crystal structure of dietzeite, Ca2H20(IO3)2(CrO4), a heteropolyhedral
framework mineral
_database_code_amcsd 0005297
10.118 7.238 13.965 90 106.62 90 P2_1/c
atom      x       y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
I1   .05005  .20302 .77376      .0095  .0100  .0084 .0103  -.0005  .0034  .0000
I2   .25614  .23921 .57448      .0103  .0100  .0103 .0113   .0012  .0040  .0020
Cr   .43076  -.2029  .5785      .0113  .0098  .0128 .0114   .0002  .0032  .0027
Ca1   .6994   .0852 .70392      .0119  .0108  .0127 .0112   .0019  .0014  .0000
Ca2   .8994   .2563 .48855      .0117  .0141  .0104 .0106  -.0011  .0036 -.0015
O1    .1268   .4082  .8413      .0163  .0189  .0164 .0138  -.0091  .0052 -.0074
O2   -.0504   .3057  .6581      .0174  .0232  .0146 .0115   .0028  .0004  .0009
O3    .2744   .2999  .7033      .0170  .0233  .0134 .0132  -.0020  .0033 -.0032
O4    .4664  -.0091  .6456      .0179  .0161  .0178 .0166  -.0046 -.0004 -.0008
O5    .3524  -.3467  .6357      .0203  .0248  .0172 .0216  -.0064  .0113  .0022
O6    .1290   .0595  .5639      .0162  .0164  .0117 .0211  -.0059  .0066 -.0039
O7    .6813   .1538  .5301      .0183  .0177  .0239 .0117   .0009  .0014  .0001
O8    .8668   .5910  .4952      .0155  .0154  .0099 .0179   .0038 -.0005  .0036
O9    .9060   .1831  .8250      .0134  .0118  .0172 .0122  -.0042  .0049 -.0024
O10   .5718  -.2924  .5656      .0267  .0240  .0342 .0277   .0126  .0166  .0121
Wat   .6109   .3866  .6837      .0318  .0585  .0207 .0192   .0193  .0159  .0073
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Akatoreite
Download hom/akatoreite.pdf
Burns P C, Hawthorne F C
Download cm/vol31/CM31_321.pdf
The Canadian Mineralogist 31 (1993) 321-329
Edge-sharing MnO4 tetrahedra in the structure of akatoreite,
Mn9Al2Si8O24(OH)8
_database_code_amcsd 0005298
8.337 10.367 7.629 104.46 93.81 104.18 P-1
atom      x       y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1       0      .5     .5 .0087  .0090  .0097  .0074  .0028  .0030  .0014
Mn2  .60854  .42848 .36083 .0085  .0080  .0097  .0071  .0022  .0013  .0012
Mn3  .83621  .29882 .08032 .0079  .0076  .0092  .0073  .0027  .0017  .0025
Mn4  .56978  .77338 .05242 .0077  .0083  .0078  .0071  .0020  .0020  .0020
Mn5  .83542  .94289 .37937 .0102  .0103  .0094  .0100  .0007 -.0008  .0039
Al    .2210   .3686  .2332 .0054  .0060  .0057  .0050  .0021  .0019  .0018
Si1   .1155   .3580 -.1861 .0054  .0066  .0059  .0049  .0020  .0021  .0029
Si2  -.4317   .1019 -.7056 .0057  .0070  .0048  .0058  .0012  .0014  .0026
Si3  -.2559   .2987 -.3211 .0056  .0069  .0063  .0043  .0017  .0011  .0027
Si4   .1910   .0480  .1988 .0060  .0067  .0057  .0057  .0013  .0011  .0017
O1    .1671   .4991 -.2526 .0079  .0098  .0076  .0080  .0021  .0040  .0044
O2    .0953   .3845  .0294 .0081  .0096  .0093  .0061  .0019  .0022  .0036
O3   -.2330   .4429 -.3805 .0075  .0110  .0057  .0063  .0026  .0024  .0020
O4   -.3370   .3047 -.1358 .0092  .0093  .0124  .0063  .0025  .0029  .0032
O5    .2433   .2643 -.2440 .0093  .0110  .0105  .0085  .0060  .0032  .0030
O6   -.3956   .2212 -.8120 .0094  .0112  .0090  .0087  .0015  .0033  .0046
O7   -.3449  -.0198 -.7737 .0108  .0134  .0095  .0104  .0052  .0026  .0023
O8   -.3682   .1741 -.4894 .0118  .0166  .0105  .0055 -.0002 -.0006  .0018
O9   -.0716   .2701 -.3002 .0092  .0087  .0110  .0090  .0039  .0005  .0036
O10   .0750   .0573  .3611 .0092  .0091  .0119  .0075  .0022  .0022  .0045
O11   .3678   .0348  .2767 .0115  .0077  .0101  .0181  .0000  .0000  .0093
O12   .2138   .1800  .1161 .0078  .0113  .0056  .0065  .0028  .0003  .0013
Oh13  .0168   .3125  .3242 .0073  .0087  .0077  .0070  .0025  .0040  .0040
Oh14  .3626   .3680  .4465 .0080  .0094  .0074  .0088  .0033  .0022  .0037
Oh15  .1094  -.0957  .0348 .0110  .0128  .0087  .0094  .0024 -.0012 -.0001
Oh16  .4247   .4265  .1448 .0086  .0098  .0091  .0082  .0031  .0030  .0037
H1     .035    .235   .366 .0150
H2     .330    .291   .501 .0150
H3    -.012   -.120   .004 .0150
H4     .424    .513   .118 .0150
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Pringleite
Download hom/pringleite.pdf
Grice J D, Burns P C, Hawthorne F C
Download cm/vol32/CM32_1.pdf
The Canadian Mineralogist 32 (1994) 1-14
Determination of the megastructures of the borate polymorphs pringleite and
ruitenbergite
Note: Cell angles modified by Grice, June 2002
_database_code_amcsd 0005341
12.746 13.019 9.693 102.24 102.10 85.61 P1
atom       x     y     z Uiso
Ca1        0     0     0  .10
Ca2    .6993 .3050 .8019  .11
Ca3    .7648 .8770 .3976  .11
Ca4    .1967 .8075 .7980  .10
Ca5    .5658 .0705 .1942  .09
Ca6    .0641 .5644 .1807  .11
Ca7    .2679 .3822 .3988  .12
Ca8    .5001 .4987 .9941  .11
Ca9    .5350 .8586 .7293  .18
B1     .0048 .7343 .4952  .10
B2     .9152 .8006 .1347  .09
B3     .2860 .0339 .0667  .09
B4     .5141 .7989 .1497  .07
B5     .7864 .5297 .0606  .08
B6     .3571 .5832 .6933  .10
B7     .2613 .6437 .0342  .08
B8     .8506 .0764 .6984  .11
B9     .5026 .2331 .4974  .14
B10    .7683 .1483 .0546  .09
B11    .0154 .2947 .1535  .15
B12    .4141 .2996 .1322  .11
B13    .4174 .9043 .9719  .11
B14    .9042 .2068 .9322  .11
B15    .0802 .7379 .0132  .06
B16    .3634 .1774 .2743  .11
B17    .8665 .6733 .2718  .12
B18    .6805 .1324 .5243  .14
B19    .8234 .9799 .1643  .11
B20    .3177 .4768 .1459  .11
B21    .9207 .3997 .9744  .09
B22    .4043 .7087 .9286  .09
B23    .5859 .2403 .0278  .17
B24    .4526 .4052 .6680  .14
B25    .1905 .6433 .5156  .10
B26    .9403 .8947 .6733  .07
O1     .9724 .6688 .3661  .11
O2     .9372 .8130 .5430  .11
O3     .1082 .7206 .5661  .14
O4     .9923 .7301 .0886  .13
O5     .8964 .8968 .0993  .12
O6     .8519 .7717 .2174  .13
O7     .3668 .0842 .1601  .14
O8     .4959 .2323 .0971  .13
O9     .3066 .9416 .9764  .14
O10    .4887 .7066 .0574  .13
O11    .3512 .2744 .2190  .11
O12    .4809 .8948 .1174  .10
O13    .8061 .4405 .9710  .11
O14    .8683 .5824 .1562  .11
O15    .4121 .8049 .8712  .08
O16    .2749 .6496 .6442  .13
O17    .3803 .4882 .6107  .10
O18    .4229 .6133 .8244  .09
O19    .2984 .7109 .9629  .10
O20    .3262 .5593 .0662  .13
O21    .1623 .6618 .0656  .10
O22    .9179 .1077 .8315  .11
O23    .8677 .9791 .6182  .11
O24    .7666 .1402 .6551  .13
O25    .5994 .2087 .5797  .10
O26    .4685 .1679 .3691  .11
O27    .4411 .3190 .5408  .14
O28    .8322 .0659 .0893  .11
O29    .7986 .2107 .9744  .12
O30    .6679 .1683 .0902  .13
O31    .9918 .2011 .0608  .10
O32    .9130 .2966 .8741  .09
O33    .9728 .3884 .1240  .14
O34    .3931 .3931 .0909  .10
Oh1    .1789 .0684 .0502  .23
Oh2    .5811 .7988 .2826  .18
OH3    .4738 .9804 .9255  .15
OH4    .6818 .5692 .0550  .19
OH5    .0884 .2956 .2800  .19
OH6    .0487 .7129 .8545  .15
Oh7    .1175 .8455 .0338  .12
OH8    .2751 .1812 .3496  .13
Oh9    .7747 .6794 .3414  .16
Oh10   .7143 .1635 .4023  .16
Oh11   .6439 .0258 .4606  .15
Oh12   .7128 .9458 .1463  .12
Oh13   .8641 .0082 .3189  .16
Oh14   .3584 .5126 .3018  .19
Oh15   .2079 .4428 .1318  .18
Oh16   .9837 .4758 .9405  .14
Oh17   .5631 .2010 .8721  .16
OH18   .6200 .3492 .0507  .16
Oh19   .4171 .3774 .7902  .15
Oh20   .5613 .4350 .7344  .13
Oh21   .1492 .5356 .4515  .14
Oh22   .2247 .6680 .3911  .30
OH23   .8919 .8640 .7823  .15
Oh24   .0481 .9317 .7473  .16
Cl1    .2625 .8958 .3347  .36
Cl2    .6698 .5720 .5622  .33
Cl3    .9830 .4870 .6205  .38
Cl4    .3180 .1373 .7214  .45
OW1    .6974 .8161 .6108  .20
OW2    .1951 .3378 .5948  .34
OW3    .0640 .0569 .2731  .30
OW4    .2580 .9088 .6525  .47
OW5    .7743 .3614 .6187  .27
OW6    .6508 .7708 .9021  .26
OW7    .4626 .7240 .5410  .34
OW8    .6507 .0049 .7977  .31
OW9    .4667 .9714 .5591  .30
OW10   .5476 .5654 .2570  .24
OW11   .8207 .6516 .8498  .32
OW12   .7978 .4026 .2941  .54
OW13   .1485 .2867 .8894  .63
H1     .1756 .0984 .9947  .30
H2    -.4104 .7422 .3025  .30
H7     .1238 .8616 .1142  .30
H9    -.2226 .6534 .4010  .30
H10   -.2526 .2086 .4257  .30
H11   -.3991 .9996 .5130  .30
H12    .6946 .9133 .0691  .30
H13   -.1561 .0720 .3616  .30
H14    .3413 .5801 .3502  .30
H15    .1852 .3944 .0531  .30
H16   -.0159 .4716 .8509  .30
H17   -.4986 .2285 .8229  .30
H19    .3608 .3638 .7703  .30
H20   -.4198 .4831 .6951  .30
H21    .1261 .5147 .5121  .30
H22    .2721 .6970 .4234  .30
H24    .0740 .9660 .7111  .30
HW1    .6928 .7351 .5906  .30
HW1*  -.2591 .8167 .6590  .30
HW2    .1576 .3375 .6514  .30
HW3    .0255 .0590 .2779  .30
HW5   -.1699 .3874 .6123  .30
HW5*  -.2461 .4080 .5482  .30
HW7    .4957 .6571 .5355  .30
HW9    .4330 .9688 .5004  .30
HW10   .5923 .5645 .3039  .30
HW13  -.0277 .0459 .3289  .30
HW13*  .0938 .2854 .8609  .30
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Ruitenbergite
Download hom/ruitenbergite.pdf
Grice J D, Burns P C, Hawthorne F C
Download cm/vol32/CM32_1.pdf
The Canadian Mineralogist 32 (1994) 1-14
Determination of the megastructures of the borate polymorphs pringleite and
ruitenbergite
_database_code_amcsd 0005342
19.857 9.708 17.522 90 114.68 90 P2_1
atom       x     y      z Uiso
Ca1    .0907 .3479  .0173  .12
Ca2    .0918 .5478  .3208  .15
Ca3    .4139 .5599  .2336  .18
Ca4    .4083 .7729  .4281  .11
Ca1s   .0891 .3394  .5129  .14
Ca2s   .0962 .5451  .8271  .13
Ca3s   .4125 .5695  .7345  .14
Ca4s   .4064 .7617  .9296  .16
Ca5s   .2142 .9425  .9715  .19
B1     .5425 .0055  .4378  .12
B2     .0567 .6242  .1122  .10
B3     .2518 .5985  .2760  .15
B4     .5499 .3440  .3603  .10
B5     .0397 .2741  .1856  .10
B6     .2598 .4968  .0234  .10
B7    -.0087 .7641  .1877  .10
B8     .1406 .4438  .1987  .10
B9     .3518 .6794  .0508  .10
B10    .5035 .5020  .4588  .11
B11    .5209 .3652  .2143  .15
B12    .2515 .6832  .4101    0
B13   -.0115 .1358  .0389  .24
B1s    .5360 .9902  .9248  .10
B2s    .0519 .6352  .6135  .11
B3s    .2499 .5817  .7801  .10
B4s    .5629 .3627  .8624  .10
B5s    .0465 .2526  .6812  .09
B6s    .2538 .4902  .5072  .17
B7s    .0020 .7672  .7050  .10
B8s    .1398 .4431  .6858  .11
B9s    .3561 .6523  .5579  .05
B10s   .5029 .5047  .9464  .10
B11s   .5010 .3459  .6986  .10
B12s   .2506 .6678  .9136  .12
B13s  -.0098 .1156  .5502  .10
O1     .3198 .5673  .0787  .29
O2     .5053 .9375  .4751  .00
O3     .1061 .5200  .1185  .00
O4     .0064 .7282  .2731  .07
O5     .5225 .4252  .2928  .41
O6     .3096 .7394  .4868  .26
O7     .1869 .5368  .2677  .27
O8     .4057 .6058  .0304  .00
O9     .0897 .3699  .2270  .00
O10    .3979 .7344  .1335  .00
O11    .4528 .8910  .0664  .00
O12    .2226 .5559  .4296  .80
O13    .0473 .2337  .1149  .03
O14    .0396 .6599  .1775  .30
O15    .0143 .6842  .0361  .00
O16    .4723 .4408  .1373  .15
O17    .2883 .6625  .3532  .00
OH1    .1837 .3587  .1666  .96
OH2    .0689 .2797  .3751  .07
OH3   -.0409 .4945  .4248  .64
OH4    .4391 .5269  .3804  .16
OH5    .0808 .5795  .4518  .00
OH6    .4128 .8277  .2984  .00
OH7    .1831 .7627  .3754  .71
OH8    .5353 .6380  .4587  .00
OH9    .2835 .5674  .2197  .00
OH10   .5316 .7078  .3071  .06
OH11   .2270 .3774  .0344  .80
OH12  -.0231 .4065  .2975  .73
O1s    .3117 .5435  .5748  .00
O2s    .4931 .9518  .9644  .22
O3s    .0865 .5191  .6117  .13
O4s   -.0155 .6988  .7704  .00
O5s    .5214 .4070  .7818  .00
O6s    .2981 .7519  .9857  .00
O7s    .1828 .5251  .7582  .00
O8s    .5859 .1058  .4820  .35
O9s    .1001 .3506  .7179  .47
O10s   .3898 .7569  .6245  .24
O11s   .4354 .9077  .5620  .67
O12s   .2337 .5351  .9393  .00
O13s   .0290 .2198  .5993  .00
O14s   .0495 .6743  .6845  .00
O15s   .0069 .6754  .5362  .51
O16s   .4687 .4717  .6515  .00
O17s   .2862 .6267  .8586  .85
OH1s   .1860 .3446  .6658  .00
OH2s   .0831 .3026  .8701  .04
OH3s  -.0206 .4827  .9504  .00
OH4s   .4260 .5137  .8787  .00
OH5s   .0823 .6231  .9520  .10
OH6s   .4009 .8383  .7884  .57
OH7s   .1815 .7462  .8707  .00
OH8s   .5446 .6331  .9715 1.00
OH9s   .2928 .5955  .7370  .03
OH10s  .5170 .7317  .8073  .00
OH11s  .2213 .3867  .5313  .00
OH12s -.0292 .4168  .7818  .00
Cl1    .1740 .0636  .3573  .50
Cl2    .1898 .9585  .2107  .42
Cl3s   .3327 .2716  .8780  .32
Cl4s   .2893 .0715  .7218  .34
Wat2   .3496 .3358  .1929  .21
Wat3   .1432 .1029  .0326  .02
Wat5   .3341 .9819  .4044  .45
Wat7   .2038 .7854  .0724  .09
Wat10  .3032 .3108  .3685  .53
Wat1s  .1855 .1212  .8709  .33
Wat2s  .3651 .3105  .7235  .51
Wat3s  .1670 .1211  .5487  .22
Wat5s  .3329 .9692 -.1264  .38
Wat6s  .3144 .0706  .5607  .12
Wat7s  .1853 .7788  .5462  .41
Wat8s  .0809 .9397  .9001  .25
Wat9s  .1684 .8515  .7069  .30
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Fluoro-edenite
 
Boschmann K F, Burns P C, Hawthorne F C, Raudsepp M, Turnock A C
Download cm/vol32/CM32_21.pdf
The Canadian Mineralogist 32 (1994) 21-30
A-site disorder in synthetic fluor-edenite, a crystal-structure study
_database_code_amcsd 0005344
9.821 17.934 5.282 90 105.08 90 C2/m
atom      x      y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiT1 .28176 .08479 .3025 .81       .0078  .0084  .0080 -.0003  .0014 -.0002
SiT2 .29057 .17251 .8113           .0066  .0079  .0067 -.0003  .0014  .0002
Mg1       0 .08902    .5           .0075  .0069  .0056      0  .0020      0
AlM2      0 .17547     0 .18       .0061  .0070  .0062      0  .0019      0
MgM2      0 .17547     0 .82       .0061  .0070  .0062      0  .0019      0
Mg3       0      0     0           .0068  .0057  .0068      0  .0007      0
Ca4       0 .27854    .5           .0134  .0110  .0120      0  .0067      0
NaAm  .0415     .5 .0953 .24  .02
NaA2      0  .4765     0 .25  .02
O1    .1084  .0860 .2182           .0081  .0122  .0089 -.0013  .0024 -.0013
O2    .1191  .1714 .7312           .0083  .0090  .0091  .0002  .0012  .0007
F3    .1044      0 .7133           .0106  .0110  .0111      0  .0040      0
O4    .3656  .2504 .7884           .0140  .0094  .0119 -.0026  .0046 -.0003
O5    .3511  .1391 .1108           .0111  .0157  .0107 -.0007  .0013  .0043
O6    .3462  .1164 .6075           .0102  .0158  .0136  .0013  .0028 -.0052
O7    .3448      0 .2784           .0117  .0107  .0174      0  .0056      0
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: NP1
Locality: Nepal
_database_code_amcsd 0005345
15.932 15.932 7.135 90 90 120 R3m
atom      x      y      z occ  Uiso
NaX       0      0  .8408 .67 .0191
CaX       0      0  .8408 .20 .0191
KX        0      0  .8408 .01 .0191
AlY  .06188 .93812  .4431 .36 .0123
LiY  .06188 .93812  .4431 .35 .0123
MnY  .06188 .93812  .4431 .27 .0123
TiY  .06188 .93812  .4431 .01 .0123
FeY  .06188 .93812  .4431 .01 .0123
AlZ  .26101 .29778  .4591     .0067
SiT  .19011 .19206  .0707 .97 .0056
AlT  .19011 .19206  .0707 .03 .0056
B     .8904  .1096  .6175     .0070
F1        0      0  .2879 .66 .0452
OH1       0      0  .2879 .34 .0452
O2   .93909 .06091  .5909     .0216
OH3  .13447 .86553  .5616     .0110
O4   .90704 .09296 -.0009     .0092
O5   .09309 .90691 -.0235     .0104
O6    .1873 .19731  .2954     .0088
O7   .28611 .28591 -.0101     .0073
O8    .2706  .2096  .6293     .0088
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: NP1, split atom model
Locality: Nepal
_database_code_amcsd 0005346
15.932 15.932 7.135 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .20 .0191
NaX       0      0  .8408 .67 .0191
KX        0      0  .8408 .01 .0191
TiY  .06188 .93812  .4431 .01 .0123
AlY  .06188 .93812  .4431 .36 .0123
FeY  .06188 .93812  .4431 .01 .0123
MnY  .06188 .93812  .4431 .27 .0123
LiY  .06188 .93812  .4431 .35 .0123
AlZ  .26101 .29778  .4591     .0067
Si   .19011 .19206  .0707 .97 .0056
Al   .19011 .19206  .0707 .03 .0056
B     .8904  .1096  .6175     .0070
F1    .0119      0  .2879 .11 .0452
OH1   .0119      0  .2879 .05 .0452
O2    .9287  .0507  .5909  .5 .0216
OH3  .13447 .86553  .5616     .0110
O4   .90704 .09296 -.0009     .0092
O5   .09309 .90691 -.0235     .0104
O6    .1873 .19731  .2954     .0088
O7   .28611 .28591 -.0101     .0073
O8    .2706  .2096  .6293     .0088
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: NP2
Locality: Nepal
_database_code_amcsd 0005347
15.928 15.928 7.137 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .16 .0199
NaX       0      0  .8408 .73 .0199
KX        0      0  .8408 .01 .0199
TiY  .06199 .93801  .4454 .01 .0119
AlY  .06199 .93801  .4454 .34 .0119
FeY  .06199 .93801  .4454 .05 .0119
MnY  .06199 .93801  .4454 .25 .0119
LiY  .06199 .93801  .4454 .35 .0119
AlZ  .26108 .29784  .4605     .0065
Si   .19010 .19198  .0724 .98 .0053
Al   .19010 .19198  .0724 .02 .0053
B     .8903  .1097  .6183     .0073
F1        0      0  .2888 .64 .0450
OH1       0      0  .2888 .36 .0450
O2   .93898 .06102  .5918     .0206
OH3  .13469 .86531  .5628     .0104
O4   .90700 .09300  .0009     .0084
O5   .09313 .90687 -.0213     .0095
O6    .1874  .1975  .2968     .0082
O7   .28593  .2858 -.0086     .0067
O8    .2706  .2098  .6308     .0085
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: NP2, split atom model
Locality: Nepal
_database_code_amcsd 0005348
15.928 15.928 7.137 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .16 .0199
NaX       0      0  .8408 .73 .0199
KX        0      0  .8408 .01 .0199
TiY  .06199 .93801  .4454 .01 .0119
AlY  .06199 .93801  .4454 .34 .0119
FeY  .06199 .93801  .4454 .05 .0119
MnY  .06199 .93801  .4454 .25 .0119
LiY  .06199 .93801  .4454 .35 .0119
AlZ  .26108 .29784  .4605     .0065
Si   .19010 .19198  .0724 .98 .0053
Al   .19010 .19198  .0724 .02 .0053
B     .8903  .1097  .6183     .0073
F1    .0111      0  .2888 .11 .0450
OH1   .0111      0  .2888 .06 .0450
O2    .9490  .0712  .5918  .5 .0206
OH3  .13469 .86531  .5628     .0104
O4   .90700 .09300  .0009     .0084
O5   .09313 .90687 -.0213     .0095
O6    .1874  .1975  .2968     .0082
O7   .28593  .2858 -.0086     .0067
O8    .2706  .2098  .6308     .0085
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Locality: Zambia
Sample: NP3
_database_code_amcsd 0005349
15.938 15.938 7.133 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8498 .15 .0192
NaX       0      0  .8498 .69 .0192
KX        0      0  .8498 .01 .0192
TiY  .06191 .93809  .4506 .04 .0124
AlY  .06191 .93809  .4506 .28 .0124
FeY  .06191 .93809  .4506 .22 .0124
MnY  .06191 .93809  .4506 .16 .0124
LiY  .06191 .93809  .4506 .30 .0124
AlZ  .26108 .29791  .4674     .0068
Si   .19012 .19201  .0788 .98 .0059
Al   .19012 .19201  .0788 .02 .0059
B     .8900  .1100  .6252     .0077
F1        0      0  .2929 .56 .0438
OH1       0      0  .2929 .44 .0438
O2    .9387  .0613  .5977     .0192
OH3   .1347  .8653  .5693     .0111
O4    .9068  .0932  .0080     .0095
O5    .0932  .9068 -.0141     .0095
O6    .1877  .1976  .3037     .0089
O7    .2861  .2859 -.0016     .0081
O8    .2705  .2098  .6378     .0092
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: NP3, split atom model
Locality: Zambia
_database_code_amcsd 0005350
15.938 15.938 7.133 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8498 .15 .0192
NaX       0      0  .8498 .69 .0192
KX        0      0  .8498 .01 .0192
TiY  .06191 .93809  .4506 .04 .0124
AlY  .06191 .93809  .4506 .28 .0124
FeY  .06191 .93809  .4506 .22 .0124
MnY  .06191 .93809  .4506 .16 .0124
LiY  .06191 .93809  .4506 .30 .0124
AlZ  .26108 .29791  .4674     .0068
Si   .19012 .19201  .0788 .98 .0059
Al   .19012 .19201  .0788 .02 .0059
B     .8900  .1100  .6252     .0077
F1    .0107      0  .2929 .09 .0438
OH1   .0107      0  .2929 .07 .0438
O2    .9481  .0707  .5977  .5 .0192
OH3   .1347  .8653  .5693     .0111
O4    .9068  .0932  .0080     .0095
O5    .0932  .9068 -.0141     .0095
O6    .1877  .1976  .3037     .0089
O7    .2861  .2859 -.0016     .0081
O8    .2705  .2098  .6378     .0092
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T10
Locality: Zambia
_database_code_amcsd 0005351
15.872 15.872 7.138 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .06 .0238
NaX       0      0  .8408 .77 .0238
KX        0      0  .8408 .01 .0238
TiY  .06188 .93812  .4477 .01 .0126
AlY  .06188 .93812  .4477 .37 .0126
MnY  .06188 .93812  .4477 .27 .0126
LiY  .06188 .93812  .4477 .35 .0126
AlZ  .26101 .29776  .4621     .0064
Si   .19001 .19194  .0741     .0055
B     .8904  .1096  .6194     .0079
F1        0      0  .2898 .65 .0462
OH1       0      0  .2898 .35 .0462
O2    .9390  .0610  .5933     .0204
OH3   .1345  .8655  .5646     .0109
O4   .90672 .09328  .0027     .0087
O5   .09340 .90660 -.0197     .0087
O6    .1872  .1973  .2982     .0086
O7    .2859  .2857 -.0069     .0071
O8    .2708  .2100  .6320     .0088
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View JMOL 3-D Structure (permalink)
 
Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T10, split atom model
Locality: Zambia
_database_code_amcsd 0005352
15.872 15.872 7.138 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .06 .0238
NaX       0      0  .8408 .77 .0238
KX        0      0  .8408 .01 .0238
TiY  .06188 .93812  .4477 .01 .0126
AlY  .06188 .93812  .4477 .37 .0126
MnY  .06188 .93812  .4477 .27 .0126
LiY  .06188 .93812  .4477 .35 .0126
AlZ  .26101 .29776  .4621     .0064
Si   .19001 .19194  .0741     .0055
B     .8904  .1096  .6194     .0079
F1    .0112      0  .2898 .11 .0462
OH1   .0112      0  .2898 .05 .0462
O2    .9488  .0711  .5933  .5 .0204
OH3   .1345  .8655  .5646     .0109
O4   .90672 .09328  .0027     .0087
O5   .09340 .90660 -.0197     .0087
O6    .1872  .1973  .2982     .0086
O7    .2859  .2857 -.0069     .0071
O8    .2708  .2100  .6320     .0088
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T11
Locality: Zambia
_database_code_amcsd 0005353
15.882 15.882 7.123 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .05 .0237
NaX       0      0  .8408 .74 .0237
KX        0      0  .8408 .01 .0237
TiY  .06163 .93837  .4450 .01 .0118
AlY  .06163 .93837  .4450 .38 .0118
MnY  .06163 .93837  .4450 .28 .0118
LiY  .06163 .93837  .4450 .33 .0118
AlZ  .26096 .29770  .4609     .0065
Si   .18999 .19192  .0723 .99 .0053
Al   .18999 .19192  .0723 .01 .0053
B     .8905  .1095  .6188     .0074
F1        0      0  .2894 .56 .0444
OH1       0      0  .2894 .44 .0444
O2   .93882 .06118  .5910     .0215
OH3  .13425 .86575  .5628     .0111
O4   .90681 .09319 -.0008     .0086
O5   .09348 .90652 -.0211     .0099
O6    .1872  .1973  .2969     .0083
O7    .2860  .2858 -.0081     .0071
O8    .2708  .2098  .6311     .0084
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T11, split atom model
Locality: Zambia
_database_code_amcsd 0005354
15.882 15.882 7.123 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .05 .0237
NaX       0      0  .8408 .74 .0237
KX        0      0  .8408 .01 .0237
TiY  .06163 .93837  .4450 .01 .0118
AlY  .06163 .93837  .4450 .38 .0118
MnY  .06163 .93837  .4450 .28 .0118
LiY  .06163 .93837  .4450 .33 .0118
AlZ  .26096 .29770  .4609     .0065
Si   .18999 .19192  .0723 .99 .0053
Al   .18999 .19192  .0723 .01 .0053
B     .8905  .1095  .6188     .0074
F1    .0109      0  .2894 .09 .0444
OH1   .0109      0  .2894 .07 .0444
O2    .9490  .0715  .5910  .5 .0215
OH3  .13425 .86575  .5628     .0111
O4   .90681 .09319 -.0008     .0086
O5   .09348 .90652 -.0211     .0099
O6    .1872  .1973  .2969     .0083
O7    .2860  .2858 -.0081     .0071
O8    .2708  .2098  .6311     .0084
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T12
Locality: Zambia
_database_code_amcsd 0005355
15.926 15.926 7.106 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .04 .0251
NaX       0      0  .8408 .77 .0251
KX        0      0  .8408 .01 .0251
TiY  .06187 .93813  .4472 .01 .0124
AlY  .06187 .93813  .4472 .35 .0124
FeY  .06187 .93813  .4472 .02 .0124
MnY  .06187 .93813  .4472 .29 .0124
LiY  .06187 .93813  .4472 .33 .0124
AlZ  .26114 .29785  .4617     .0067
Si   .19001 .19192  .0737     .0056
B     .8902  .1098  .6198     .0076
F1        0      0  .2901 .68 .0474
OH1       0      0  .2901 .32 .0474
O2   .93883 .06117  .5926     .0214
OH3  .13454 .86546  .5644     .0109
O4   .90671 .09329  .0028     .0090
O5   .09338 .90662 -.0195     .0096
O6    .1875  .1974  .2981     .0089
O7    .2859  .2857 -.0071     .0075
O8    .2707  .2100  .6322     .0091
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T12, split atom model
Locality: Zambia
_database_code_amcsd 0005356
15.926 15.926 7.106 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .04 .0251
NaX       0      0  .8408 .77 .0251
KX        0      0  .8408 .01 .0251
TiY  .06187 .93813  .4472 .01 .0124
AlY  .06187 .93813  .4472 .35 .0124
FeY  .06187 .93813  .4472 .02 .0124
MnY  .06187 .93813  .4472 .29 .0124
LiY  .06187 .93813  .4472 .33 .0124
AlZ  .26114 .29785  .4617     .0067
Si   .19001 .19192  .0737     .0056
B     .8902  .1098  .6198     .0076
F1    .0113      0  .2901 .11 .0474
OH1   .0113      0  .2901 .05 .0474
O2    .9490  .0715  .5926  .5 .0214
OH3  .13454 .86546  .5644     .0109
O4   .90671 .09329  .0028     .0090
O5   .09338 .90662 -.0195     .0096
O6    .1875  .1974  .2981     .0089
O7    .2859  .2857 -.0071     .0075
O8    .2707  .2100  .6322     .0091
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T15
Locality: Zambia
_database_code_amcsd 0005357
15.802 15.802 7.121 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .08 .0215
NaX       0      0  .8408 .70 .0215
AlY  .06178 .93822  .4472 .44 .0114
FeY  .06178 .93822  .4472 .10 .0114
MnY  .06178 .93822  .4472 .05 .0114
LiY  .06178 .93822  .4472 .41 .0114
AlZ  .26043 .29727  .4662     .0057
Si   .18991 .19188  .0771     .0050
B    .89068 .10932  .6221     .0067
F1        0      0  .2954 .67 .0368
OH1       0      0  .2954 .33 .0368
O2   .93932 .06068  .5914     .0171
OH3  .13356 .86644  .5685     .0116
O4   .90653 .09347  .0047     .0084
O5   .09344 .90656 -.0180     .0089
O6   .18615 .19628  .3015     .0080
O7   .28598 .28594 -.0029     .0068
O8   .27039 .20979  .6365     .0078
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: T15, split atom model
Locality: Zambia
_database_code_amcsd 0005358
15.802 15.802 7.121 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .08 .0215
NaX       0      0  .8408 .70 .0215
AlY  .06178 .93822  .4472 .44 .0114
FeY  .06178 .93822  .4472 .10 .0114
MnY  .06178 .93822  .4472 .05 .0114
LiY  .06178 .93822  .4472 .41 .0114
AlZ  .26043 .29727  .4662     .0057
Si   .18991 .19188  .0771     .0050
B    .89068 .10932  .6221     .0067
F1    .0097      0  .2954 .11 .0368
OH1   .0097      0  .2954 .05 .0368
O2    .9477  .0693  .5914  .5 .0171
OH3  .13356 .86644  .5685     .0116
O4   .90653 .09347  .0047     .0084
O5   .09344 .90656 -.0180     .0089
O6   .18615 .19628  .3015     .0080
O7   .28598 .28594 -.0029     .0068
O8   .27039 .20979  .6365     .0078
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Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: SD
Locality: San Diego mine
_database_code_amcsd 0005359
15.854 15.854 7.106 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .17 .0166
NaX       0      0  .8408 .49 .0166
AlY  .06161 .93839  .4415 .54 .0095
MnY  .06161 .93839  .4415 .01 .0095
LiY  .06161 .93839  .4415 .45 .0095
AlZ  .26006 .29682  .4662     .0061
Si   .18988 .19193  .0758 .98 .0050
Al   .18988 .19193  .0758 .02 .0050
B    .89110 .10890  .6222     .0066
F1        0      0  .2955 .52 .0263
OH1       0      0  .2955 .48 .0263
O2   .93980 .06020  .5886     .0155
OH3  .13256 .86744  .5684     .0128
O4   .90642 .09358  .0027     .0094
O5   .09339 .90661 -.0200     .0099
O6   .18490 .19516  .3016     .0079
O7   .28614 .28646 -.0030     .0066
O8   .27000 .20951  .6367     .0077
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View JMOL 3-D Structure (permalink)
 
Fluor-elbaite
 
Burns P C, MacDonald D J, Hawthorne F C
Download cm/vol32/CM32_31.pdf
The Canadian Mineralogist 32 (1994) 31-41
The crystal chemistry of manganese-bearing elbaite
Sample: SD, split atom model
Locality: San Diego mine
_database_code_amcsd 0005360
15.854 15.854 7.106 90 90 120 R3m
atom      x      y      z occ  Uiso
CaX       0      0  .8408 .17 .0166
NaX       0      0  .8408 .49 .0166
AlY  .06161 .93839  .4415 .54 .0095
MnY  .06161 .93839  .4415 .01 .0095
LiY  .06161 .93839  .4415 .45 .0095
AlZ  .26006 .29682  .4662     .0061
Si   .18988 .19193  .0758 .98 .0050
Al   .18988 .19193  .0758 .02 .0050
B    .89110 .10890  .6222     .0066
F1    .0077      0  .2955 .08 .0263
OH1   .0077      0  .2955 .08 .0263
O2    .9474  .0681  .5886  .5 .0155
OH3  .13256 .86744  .5684     .0128
O4   .90642 .09358  .0027     .0094
O5   .09339 .90661 -.0200     .0099
O6   .18490 .19516  .3016     .0079
O7   .28614 .28646 -.0030     .0066
O8   .27000 .20951  .6367     .0077
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Humberstonite
Download hom/humberstonite.pdf
Burns P C, Hawthorne F C
Download cm/vol32/CM32_381.pdf
The Canadian Mineralogist 32 (1994) 381-385
The crystal structure of humberstonite, a mixed sulfate-nitrate mineral
_database_code_amcsd 0005366
10.9055 10.9055 24.3949 90 90 120 R-3
atom     x    y     z Biso
N      1/3  2/3 .0926  2.1
S    .3437 .171 .2747  1.0
K       .5    0     0   .9
Mg       0    0     0   .3
Na1      0    0 .1250  1.6
Na2  .6459 .821 .0917   .9
O1    .501 .257 .2754   .9
O2    .285 .128 .3274   .9
O3    .287 .248  .246   .9
O4    .308 .033  .242   .9
O5    .093 .895 .1693   .9
O6    .417 .797 .0958   .9
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Preobrazhenskite
Download hom/preobrazhenskite.pdf
Burns P C, Hawthorne F C
Download cm/vol32/CM32_387.pdf
The Canadian Mineralogist 32 (1994) 387-396
Structure and hydrogen bonding in preobrazhenskite, a complex heteropolyhedral
borate
_database_code_amcsd 0005367
16.291 9.181 10.571 90 90 90 Pbcn
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1       0  .4283    .25        .0056  .0055  .0078      0  .0003      0
Mg2  .16602 .06238 .41426        .0060  .0055  .0062  .0004      0 -.0001
B1        0  .1388    .25        .0073  .0063  .0064      0  .0011      0
B2    .0888  .1852  .0696        .0092  .0072  .0086 -.0009  .0008  .0007
B3    .1038  .9591  .1976        .0060  .0076  .0065  .0001 -.0007  .0002
B4    .1012  .7022  .1200        .0074  .0042  .0058 -.0002      0 -.0005
B5    .2122  .7785  .2614        .0083  .0071  .0055      0  .0007  .0001
B6    .1721  .3557  .4096        .0079  .0065  .0073 -.0007  .0021 -.0002
H3     .126   .351  -.027 .0150
H6        0   .825    .25 .0150
H7     .009   .609   .065 .0150
H11    .230   .434   .545 .0150
H12    .136   .488   .299 .0150
O1   .06782  .0493  .2943        .0067  .0074  .0061  .0011 -.0004 -.0007
O2   .03051  .2389  .1497        .0091  .0061  .0096      0  .0021  .0017
Oh3   .1236  .2678 -.0231        .0307  .0105  .0223  .0024  .0160  .0057
O4   .11387  .0420  .0758        .0100  .0074  .0074  .0017  .0028  .0011
O5   .18564  .9202  .2493        .0071  .0067  .0118  .0007 -.0022 -.0015
Oh6  .05602  .8269  .1729        .0065  .0058  .0086 -.0005  .0019 -.0010
Oh7  .04590  .5744  .1171        .0108  .0089  .0096 -.0035 -.0032  .0019
O8   .13128  .7432 -.0041        .0079  .0065  .0062  .0007  .0021  .0005
O9   .17179  .6660  .2032        .0079  .0066  .0086  .0009 -.0026  .0011
O10  .28184  .7489  .3281        .0085  .0076  .0110  .0006 -.0032 -.0017
Oh11 .27252  .9609  .4745        .0105  .0102  .0079  .0041  .0015  .0015
Oh12 .38678  .9396  .3345        .0087  .0095  .0122  .0014  .0012  .0053
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Fredrikssonite
Download hom/fredrikssonite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol32/CM32_397.pdf
The Canadian Mineralogist 32 (1994) 397-403
Jahn-Teller-distorted MnO6 octahedra in fredrikssonite, the fourth polymorph
of Mg2Mn(BO3)O2
_database_code_amcsd 0005368
9.198 12.528 2.965 90 90 90 Pbam
atom      x      y  z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1       0      0  0      .0057  .0058  .0069 -.0007      0      0
Mg2      .5      0 .5 .92  .0071  .0054  .0075  .0014      0      0
Fe2      .5      0 .5 .08  .0071  .0054  .0075  .0014      0      0
Mg3   .0048  .2800  0      .0062  .0054  .0067  .0009      0      0
Mn4  .74115 .38458 .5 .78  .0044  .0053  .0054 -.0001      0      0
Fe4  .74115 .38458 .5 .20  .0044  .0053  .0054 -.0001      0      0
Al4  .74115 .38458 .5 .02  .0044  .0053  .0054 -.0001      0      0
B     .2782  .3598 .5      .0088  .0073  .0027 -.0006      0      0
O1    .8536  .0449 .5      .0065  .0076  .0080  .0015      0      0
O2    .3807  .0786  0      .0069  .0052  .0083 -.0006      0      0
O3    .6277  .1423 .5      .0058  .0061  .0093  .0001      0      0
O4    .1130  .1422  0      .0064  .0070  .0082  .0003      0      0
O5    .8559  .2349 .5      .0065  .0070  .0087 -.0016      0      0
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Inderborite
Download hom/inderborite.pdf
Burns P C, Hawthorne F C
Download cm/vol32/CM32_533.pdf
The Canadian Mineralogist 32 (1994) 533-539
Structure and hydrogen bonding in inderborite, a heteropolyhedral sheet
structure
_database_code_amcsd 0005383
12.137 7.433 19.234 90 90.29 90 C2/c
atom       x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg         0      0      0        .0149  .0136  .0104 -.0005 -.0003  .0015
Ca         0 .21603    .25        .0096  .0095  .0110      0  .0002      0
B1     .0996  .9579 .14969        .0111  .0103  .0100 -.0003  .0006  .0006
B2     .4049  .3513 .14216        .0082  .0093  .0116  .0003  .0002  .0010
B3     .0553  .6367  .1659        .0125  .0112  .0133  .0006  .0002  .0007
O1   -.01566 -.0147 .16342        .0088  .0101  .0146  .0003  .0004 -.0018
Oh2    .1222  .0084 .07619        .0151  .0259  .0110 -.0010  .0017  .0032
Oh3    .1610  .0704 .19957        .0127  .0111  .0142 -.0040      0 -.0013
O4     .1330  .7674 .16103        .0101  .0088  .0260  .0014  .0003  .0009
O5    -.0545  .6667 .15821        .0105  .0094  .0265  .0004 -.0014  .0031
Oh6    .0862  .4595 .17832        .0119  .0096  .0303  .0015 -.0004  .0044
Oh7   .29878  .3776 .17594        .0089  .0195  .0148  .0002  .0012 -.0034
Oh8    .3881  .3633 .06469        .0180  .0174  .0102 -.0036 -.0010 -.0007
OW9    .4423  .7471 .03743        .0475  .0228  .0194  .0137  .0063  .0018
OW10   .3604  .8276 .16832        .0136  .0136  .0250  .0017 -.0025  .0014
OW11   .1642  .4507 .02170        .0303  .0305  .0313  .0031 -.0045  .0027
H1      .196  -.020   .064 .0508
H2      .213   .158   .184 .0508
H3     .1638   .444   .175 .0508
H4      .307   .420  .2224 .0508
H5      .367   .250   .045 .0508
H6      .411   .748  .0827 .0508
H7      .406   .849   .018 .0508
H8     .2832   .806   .172 .0508
H9      .369   .955   .168 .0508
H10     .119   .399   .056 .0508
H11     .231   .485   .045 .0508
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Kaliborite
Download hom/kaliborite.pdf
Burns P C, Hawthorne F C
Download cm/vol32/CM32_885.pdf
The Canadian Mineralogist 32 (1994) 885-894
Kaliborite: An example of a crystallographically symmetrical
hydrogen bond
_database_code_amcsd 0005415
18.572 8.466 14.689 90 100.02 90 C2/c
atom      x     y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K         0 .1187    .25        .0241  .0292  .0254      0  .0050      0
Mg   .13784 .4234 .16721        .0087  .0090  .0104 -.0007 -.0008 -.0002
B1    .5005 .1473  .1077        .0089  .0130  .0093 -.0009 -.0006 -.0019
B2    .0691 .8378  .0255        .0127  .0161  .0130 -.0020 -.0003 -.0006
B3    .1109 .7955  .1964        .0100  .0087  .0094      0  .0014 -.0009
B4    .2628 .2025  .2546        .0116  .0099  .0103  .0012  .0013 -.0004
B5    .3047 .4591  .1928        .0079  .0082  .0097 -.0016 -.0006  .0007
B6    .2399 .4974  .0236        .0150  .0253  .0106 -.0014 -.0008  .0006
H1        0  .257    .75 .0564
H2     .408  .235   .130 .0564
H3     .383  .546   .067 .0564
H4     .003  .422   .068 .0564
H5     .207  .939   .076 .0564
H6     .146  .439  -.020 .0564
H7     .120  .101   .123 .0564
H8     .077  .196   .057 .0564
H9     .404  .964   .172 .0564
H10    .341  .851   .173 .0564
O1    .0134 .7310  .0241        .0167  .0177  .0103 -.0058 -.0006  .0007
Oh2   .0361 .7340  .1889        .0090  .0151  .0088 -.0032  .0004 -.0028
O3    .1171 .8722  .1054        .0123  .0151  .0110 -.0038  .0005  .0019
O4   .37643 .3994  .2268        .0087  .0107  .0136  .0011 -.0001  .0035
O5    .1658 .6612  .2086        .0091  .0082  .0159  .0012 -.0021 -.0018
O6    .2946 .6096  .2380        .0115  .0114  .0281  .0002 -.0016 -.0069
O7    .2466 .3461  .2104        .0097  .0091  .0157  .0003  .0004  .0025
O8    .2991 .4863  .0914        .0119  .0278  .0114 -.0030 -.0023  .0063
Oh9   .4214 .1352  .1073        .0084  .0182  .0159 -.0020 -.0008 -.0028
Oh10  .4278 .5920  .0568        .0251  .0403  .0137 -.0146 -.0019  .0098
Oh11  .0321 .4888  .1126        .0132  .0114  .0188  .0010 -.0036 -.0030
Oh12  .2557 .9580  .0647        .0162  .0676  .0131 -.0043 -.0005  .0120
Oh13  .1710 .4636  .0411        .0123  .0348  .0117 -.0046 -.0016  .0011
OW14  .0988 .2048  .1204        .0244  .0119  .0278  .0017 -.0096 -.0017
OW15  .3892 .8757  .2046        .0228  .0203  .0181 -.0046  .0033 -.0015
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Tunellite
Download hom/tunellite.pdf
Burns P C, Hawthorne F C
Download cm/vol32/CM32_895.pdf
The Canadian Mineralogist 32 (1994) 895-902
Hydrogen bonding in tunellite
_database_code_amcsd 0005416
14.415 8.213 9.951 90 114.05 90 P2_1/a
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr   .16216 .05603 .19511        .0199  .0121  .0084 -.0008  .0085 -.0008
B1    .1925  .1548  .8474        .0099  .0094  .0087  .0010  .0046 -.0007
B2    .1923  .1590  .5854        .0133  .0091  .0073 -.0013  .0053 -.0015
B3    .0432  .2489  .6286        .0155  .0144  .0102 -.0007  .0053 -.0001
B4    .1909  .4530  .2190        .0170  .0094  .0065 -.0027  .0072  .0011
B5    .2537  .3916  .4832        .0163  .0109  .0082  .0031  .0078  .0027
B6    .2521  .3881  .0227        .0082  .0110  .0079  .0023  .0017  .0007
H1     .057   .659   .337 .0570
H2      .95   .077   .204 .0570
H3     .022   .165   .340 .0570
H4     .038   .461   .139 .0570
H5     .045   .730   .084 .0570
H6    -.013   .832   .132 .0570
H7     .111   .630   .774 .0570
H8     .105   .604   .612 .0570
O1    .1933  .0287  .9513        .0199  .0129  .0110  .0044  .0100  .0055
O2    .2011  .0413  .4814        .0260  .0103  .0083  .0032  .0081 -.0001
Oh3   .0513  .6818  .4274        .0202  .0492  .0169  .0158  .0082  .0116
OW4   .9996  .1712  .2355        .0327  .0476  .0168  .0009  .0027 -.0091
Oh5   .0943  .5346  .1759        .0140  .0190  .0279  .0008  .0091 -.0014
O6    .2427  .8011  .3995        .0225  .0100  .0103  .0019  .0084 -.0016
O7    .2085  .3405  .3409        .0265  .0098  .0084 -.0055  .0079 -.0006
O8    .2381  .7884  .0797        .0205  .0128  .0121  .0017  .0107  .0047
O9    .1947  .3512  .0993        .0213  .0113  .0112 -.0039  .0101 -.0057
O10   .0895  .2126  .7740        .0143  .0192  .0086  .0074  .0071  .0034
O11   .0866  .2093  .5338        .0172  .0212  .0068  .0060  .0046  .0024
OW12  .0221  .8404  .0693        .0328  .0214  .0289  .0011  .0226  .0027
OW13  .1410  .5794  .7144        .0291  .0385  .0183  .0100  .0069  .0079
O14   .2259  .0794  .7357        .0163  .0077  .0038  .0002  .0061  .0006
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Parakhinite
Download hom/parakhinite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_33.pdf
The Canadian Mineralogist 33 (1995) 33-40
Parakhinite, Cu3PbTeO6(OH)2: Crystal structure and revision of chemical formula
_database_code_amcsd 0005427
5.765 5.765 18.001 90 90 120 P3_2
atom     x     y      z  Uiso
Pb   .3331 .1659  .1883 .0095
Te   .3296 .1661 -.0167 .0003
Cu1   .833  .659 -.2733 .0012
Cu2   .326  .660  .0592 .0006
Cu3  -.177  .660 -.0155 .0005
O1    .575  .413  -.082 .0010
O2    .080  .909  -.084 .0027
O3    .497  .980  -.012 .0036
O4    .576  .412   .059 .0006
O5    .118  .364  -.015 .0086
O6    .076  .911   .058 .0010
OH7   .561  .916   .134 .0015
OH8   .081  .413   .132 .0019
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Khinite
Download hom/khinite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_33.pdf
The Canadian Mineralogist 33 (1995) 33-40
Parakhinite, Cu3PbTeO6(OH)2: Crystal structure and revision of chemical formula
Note: This mineral is now known as the -3T polytype of khinite,
formerly known as parakhinite
_database_code_amcsd 0005428
5.765 5.765 18.001 90 90 120 P3_2
atom     x     y      z  Uiso
Pb   .3331 .1659  .1883 .0095
Te   .3296 .1661 -.0167 .0003
Cu1   .833  .659 -.2733 .0012
Cu2   .326  .660  .0592 .0006
Cu3  -.177  .660 -.0155 .0005
O1    .575  .413  -.082 .0010
O2    .080  .909  -.084 .0027
O3    .497  .980  -.012 .0036
O4    .576  .412   .059 .0006
O5    .118  .364  -.015 .0086
O6    .076  .911   .058 .0010
OH7   .561  .916   .134 .0015
OH8   .081  .413   .132 .0019
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Claringbullite
Download hom/claringbullite.pdf
Burns P C, Cooper M A, Hawthorne F C
Download cm/vol33/CM33_633.pdf
The Canadian Mineralogist 33 (1995) 633-639
Claringbullite: A Cu oxysalt with Cu in trigonal-prismatic coordination
_database_code_amcsd 0005432
6.6733 6.6733 9.185 90 90 120 P6_3/mmc
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1     .5     0     0            .0091  .0088  .0256  .0044 -.0030 -.0061
Cu2  .3711 .7422   .75 .33        .0086  .0124  .0054  .0062      0      0
H     .125  .875  .868     .0200
Cl1    2/3   1/3   .75            .0235  .0235  .0247  .0118      0      0
OH2      0     0   .75 .71        .0396  .0396  .0515  .0198      0      0
Cl2      0     0   .75 .29        .0396  .0396  .0515  .0198      0      0
O1   .2017 .7983 .9082            .0084  .0084  .0138  .0034 -.0017  .0017
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Olivenite
Download hom/olivenite.pdf
Burns P C, Hawthorne F C
Download cm/vol33/CM33_885.pdf
The Canadian Mineralogist 33 (1995) 885-888
Rietveld refinement of the crystal structure of olivenite: A twinned monoclinic
structure
_database_code_amcsd 0005461
8.5894 8.2076 5.9286 90 90 90 Pnnm
atom     x     y     z Biso
As   .2507 .2624     0  .51
Cu1  .8805 .3624     0 1.30
Cu2      0     0 .2510  .93
O1   .1060 .4012     0  1.1
O2   .4163 .3654     0  1.1
O3   .8992 .1198     0  1.1
O4   .2347 .1511 .7733  1.1
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Olivenite
Download hom/olivenite.pdf
Burns P C, Hawthorne F C
Download cm/vol33/CM33_885.pdf
The Canadian Mineralogist 33 (1995) 885-888
Rietveld refinement of the crystal structure of olivenite: A twinned monoclinic
structure
Note: The sign of Cu1-z coordinate changed.
_database_code_amcsd 0005462
8.5894 8.2073 5.9285 90.088 90 90 P2_1/n
atom      x      y      z Biso
As    .2503  .2627  .0052  .70
Cu1   .8807  .3624  .0023 1.38
Cu2  -.0016 -.0007  .2501  .96
O1    .1069  .4022  .0551  .37
O2    .4171  .3667 -.0076  .37
O3    .8998  .1213  .0029  .37
O4    .2135  .1499  .2269  .37
O5    .2577  .1528  .7710  .37
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Hambergite
Download hom/hambergite.pdf
Burns P C, Novak M, Hawthorne F C
Download cm/vol33/CM33_1205.pdf
The Canadian Mineralogist 33 (1995) 1205-1213
Fluorine-hydroxyl variation in hambergite: A crystal-structure study
Note: sample HM1
Locality: Himalaya mine, California, USA
_database_code_amcsd 0005470
9.776 12.194 4.430 90 90 90 Pbca
atom     x     y     z  Uiso
Be1  .0030 .1885 .2632 .0070
Be2  .2376 .0679 .2767 .0075
B    .1063 .1072 .7729 .0062
H     .814  .216  .075 .0200
O1   .0372 .1877 .6192 .0079
O2   .1009 .1026 .0825 .0076
O3   .1871 .0342 .6175 .0079
O4   .3400 .1731 .2952 .0096
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Hambergite
Download hom/hambergite.pdf
Burns P C, Novak M, Hawthorne F C
Download cm/vol33/CM33_1205.pdf
The Canadian Mineralogist 33 (1995) 1205-1213
Fluorine-hydroxyl variation in hambergite: A crystal-structure study
Note: sample HM2
Locality: Susice
_database_code_amcsd 0005471
9.754 12.231 4.4340 90 90 90 Pbca
atom     x     y     z  Uiso
Be1  .0028 .1887 .2632 .0076
Be2  .2374 .0675 .2773 .0077
B    .1063 .1074 .7739 .0067
H     .816  .214  .077 .0200
O1   .0377 .1879 .6201 .0078
O2   .1017 .1032 .0830 .0076
O3   .1870 .0346 .6177 .0078
O4   .3409 .1716 .2950 .0103
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Hambergite
Download hom/hambergite.pdf
Burns P C, Novak M, Hawthorne F C
Download cm/vol33/CM33_1205.pdf
The Canadian Mineralogist 33 (1995) 1205-1213
Fluorine-hydroxyl variation in hambergite: A crystal-structure study
Note: sample HM3
Locality: Ctidruzice
_database_code_amcsd 0005472
9.678 12.313 4.439 90 90 90 Pbca
atom     x     y     z  Uiso
Be1  .0033 .1894 .2632 .0102
Be2  .2384 .0667 .2798 .0100
B    .1077 .1090 .7762 .0099
H     .808  .205  .121 .0200
O1   .0375 .1885 .6235 .0104
O2   .1033 .1045 .0857 .0103
O3   .1880 .0363 .6209 .0109
O4   .3442 .1672 .2950 .0140
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Hambergite
Download hom/hambergite.pdf
Burns P C, Novak M, Hawthorne F C
Download cm/vol33/CM33_1205.pdf
The Canadian Mineralogist 33 (1995) 1205-1213
Fluorine-hydroxyl variation in hambergite: A crystal-structure study
Note: sample HM4
Locality: Kracovice
_database_code_amcsd 0005473
9.663 12.364 4.440 90 90 90 Pbca
atom     x     y     z  Uiso
Be1  .0039 .1893 .2632 .0080
Be2  .2386 .0666 .2812 .0080
B    .1079 .1096 .7780 .0081
H     .812  .196  .094 .0200
O1   .0376 .1887 .6244 .0086
O2   .1039 .1052 .0868 .0087
O3   .1884 .0366 .6215 .0094
O4   .3451 .1659 .2951 .0127
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Hambergite
Download hom/hambergite.pdf
Burns P C, Novak M, Hawthorne F C
Download cm/vol33/CM33_1205.pdf
The Canadian Mineralogist 33 (1995) 1205-1213
Fluorine-hydroxyl variation in hambergite: A crystal-structure study
Note: sample HM5
Locality: Kracovice
_database_code_amcsd 0005474
9.654 12.347 4.4364 90 90 90 Pbca
atom     x     y     z  Uiso
Be1  .0040 .1893 .2632 .0081
Be2  .2383 .0660 .2800 .0080
B    .1081 .1093 .7775 .0075
H     .816  .195  .046 .0200
O1   .0375 .1887 .6244 .0084
O2   .1039 .1052 .0867 .0086
O3   .1883 .0367 .6215 .0090
O4   .3449 .1660 .2951 .0131
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Jorgensenite
Download hom/jorgensenite.pdf
Hawthorne F C, Burns P C
Download cm/vol35/CM35_1509.pdf
The Canadian Mineralogist 35 (1997) 1509-1513
The crystal structure of jorgensenite
_database_code_amcsd 0005533
16.059 10.974 7.277 90 101.70 90 C2/m
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SrX1     0     0     0       .031   .039   .033      0   .004      0
SrX2 .2615     0 .1291  .4   .034   .032   .034      0   .008      0
BaX2 .2615     0 .1291  .6   .034   .032   .034      0   .008      0
SrX3 .3513 .1947 .6952       .033   .036   .032   .001   .006   .000
Al1  .1631     0 .5408       .031   .029   .025      0   .005      0
Al2  .1080 .2430 .7973       .031   .028   .027   .000   .007   .000
Na1      0    .5     0       .032   .042   .025      0   .000      0
Na2      0    .5    .5       .029   .037   .026      0   .010      0
OH1  .4225     0 .7158       .028   .022   .020      0   .001      0
F2   .2429     0 .7533       .044   .049   .022      0   .002      0
F3   .0951     0 .3136       .035   .056   .025      0  -.001      0
F4   .1151 .3660 .9670       .044   .037   .026   .002   .006  -.005
F5   .2265 .1163 .4512       .036   .033   .035  -.004   .008   .003
F6   .2202 .2535 .8104       .033   .040   .032   .000   .008  -.001
F7   .0025 .2282 .2101       .032   .050   .039  -.006   .008  -.001
F8   .0946 .3556 .6135       .052   .049   .034   .007   .012   .012
F9   .0998 .1182 .6225       .045   .048   .056  -.001   .009  -.021
F10  .1260 .1352 .9910       .040   .034   .033   .000   .006   .008
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Latrappite
Download hom/latrappite.pdf
Mitchell R H, Choi J B, Hawthorne F C, McCammon C A, Burns P C
Download cm/vol36/CM36_107.pdf
The Canadian Mineralogist 36 (1998) 107-116
Latrappite: A re-investigation
_database_code_amcsd 0005539
5.4479 5.5259 7.7575 90 90 90 Pbnm
atom      x     y     z occ Biso
Ca   -.0076 .0359   .25 .75  .61
Na   -.0076 .0359   .25 .25  .61
Nb        0    .5     0 .57  .40
Fe        0    .5     0 .15  .40
Ti        0    .5     0 .28  .40
O1    .0764 .0764   .25      .53
O2    .7087 .2871 .0364      .50
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Richetite
Download hom/richetite.pdf
Burns P C
Download cm/vol36/CM36_187.pdf
The Canadian Mineralogist 36 (1998) 187-199
The structure of richetite, a rare lead uranyl oxide hydrate
_database_code_amcsd 0005540
20.9391 12.1000 16.3450 103.87 115.37 90.27 P1
atom        x      y     z occ  Uiso
U(1)    .1029  .9383 .2574     .0190
U(2)    .2746  .4374 .2824     .0198
U(3)    .4449  .5688 .2816     .0097
U(4)   -.0599  .4383 .2653     .0158
U(5)   -.2335  .5781 .2666     .0213
U(6)    .1037  .5518 .2542     .0217
U(7)    .2542  .7554 .2727     .0090
U(8)    .5954  .7629 .2848     .0177
U(9)    .4384 -.0589 .2665     .0162
U(10)   .4054  .2443 .2465     .0172
U(11)  -.0931  .7456 .2493     .0146
U(12)  -.2316  .9306 .2728     .0177
U(13)   .0976  .2579 .2841     .0176
U(14)   .6038  .4389 .2560     .0184
U(15)   .2641  .0772 .2661     .0208
U(16)  -.2482  .2520 .2663     .0073
U(17)   .5998  .0502 .2457     .0167
U(18)  -.0590  .0678 .2769     .0099
U(19)   .4407  .2469 .7556     .0333
U(20)   .7549  .9297 .7503     .0218
U(21)   .9267  .0746 .7565     .0148
U(22)   .2903  .7569 .7862     .0185
U(23)   .0950  .9494 .7833     .0171
U(24)   .4267 -.0861 .7555     .0132
U(25)   .5995  .7487 .7500     .0126
U(26)   .1006  .2430 .7494     .0131
U(27)   .7898  .2570 .7852     .0192
U(28)   .2631  .0660 .7673     .0171
U(29)   .9430  .7501 .7643     .0345
U(30)   .0940  .5657 .7765     .0247
U(31)   .5917  .4472 .7762     .0122
U(32)   .5955  .0658 .7743     .0225
U(33)   .4213  .5690 .7460     .0119
U(34)   .2507  .4287 .7450     .0216
U(35)   .9242  .4132 .7537     .0122
U(36)   .7613  .5695 .7670     .0150
Pb(1)  -.0303  .6697 .5188 .94 .0341
Pb(2)   .0744  .9696 .5218 .71 .0264
Pb(3)   .4636  .5237 .5453 .62 .0219
Pb(4)   .2337  .4780 .4902 .62 .0272
Pb(5)   .6172  .9569 .0037 .90 .0385
Pb(6)   .7119  .6872 .0159 .81 .0410
Pb(7)   .0800  .0443 .0299 .63 .0164
Pb(8)   .7266  .3359 .5159 .76 .0270
Pb(9)  -.0157  .3152 .0140 .68 .0299
Pb(10)  .6224  .0312 .5117 .92 .0438
Pb(11)  .1191   .464  .009 .34 .0380
Pb(12)  .2128   .187  .019 .31 .0463
Pb(13)  .3066  .6932 .5408 .50 .0413
FeM(1)   .349   .507  .016 .47 .0235
MgM(1)   .349   .507  .016 .53 .0235
MgM(2)  -.151   .013  .015 .30 .0235
O(1)     .147   .940  .376     .0215
O(2)     .067   .926  .131     .0215
O(3)     .036   .074  .250     .0215
O(4)     .203   .920  .243     .0215
O(5)     .178   .132  .296     .0215
O(6)     .225   .379  .158     .0215
O(7)     .325   .467  .411     .0215
O(8)     .218   .583  .286     .0215
O(9)     .177   .393  .310     .0215
O(10)    .318   .267  .308     .0215
O(11)    .369   .420  .260     .0215
O(12)    .495   .565  .402     .0215
O(13)    .398   .568  .161     .0215
O(14)    .544   .578  .263     .0215
O(15)   -.111   .353  .149     .0215
O(16)   -.006   .520  .386     .0215
O(17)   -.136   .574  .251     .0215
O(18)    .047   .393  .250     .0215
O(19)   -.176   .625  .396     .0215
O(20)   -.186   .760  .286     .0215
O(21)    .707   .415  .237     .0215
O(22)    .675   .628  .286     .0215
O(23)   -.292   .593  .144     .0215
O(24)    .130   .624  .368     .0215
O(25)    .079   .492  .131     .0215
O(26)    .232   .704  .154     .0215
O(27)    .263   .798  .389     .0215
O(28)    .635   .802  .406     .0215
O(29)    .565   .716  .162     .0215
O(30)    .549  -.080  .266     .0215
O(31)    .668   .897  .284     .0215
O(32)    .488   .027  .390     .0215
O(33)    .387  -.140  .151     .0215
O(34)    .363   .071  .237     .0215
O(35)    .355   .220  .120     .0215
O(36)    .467   .287  .369     .0215
O(37)   -.145   .707  .121     .0215
O(38)   -.040   .785  .373     .0215
O(39)   -.129   .914  .252     .0215
O(40)   -.274   .878  .146     .0215
O(41)   -.181   .974  .399     .0215
O(42)    .706   .083  .248     .0215
O(43)    .069   .216  .159     .0215
O(44)    .133   .294  .410     .0215
O(45)    .648   .412  .365     .0215
O(46)    .565   .434  .131     .0215
O(47)    .211   .083  .146     .0215
O(48)    .321   .107  .389     .0215
O(49)   -.275   .207  .142     .0215
O(50)   -.237   .298  .385     .0215
O(51)    .635   .129  .363     .0215
O(52)    .563  -.013  .122     .0215
O(53)   -.109   .069  .155     .0215
O(54)   -.013   .065  .398     .0215
O(55)    .418   .191  .632     .0215
O(56)    .455   .286  .878     .0215
O(57)    .483   .417  .766     .0215
O(58)    .476   .073  .761     .0215
O(59)    .696   .919  .628     .0215
O(60)    .810   .934  .870     .0215
O(61)    .649   .907  .744     .0215
O(62)    .819   .067  .742     .0215
O(63)    .891   .022  .630     .0215
O(64)    .975   .138  .888     .0215
O(65)    .897   .248  .743     .0215
O(66)    .988   .928  .781     .0215
O(67)    .039   .120  .764     .0215
O(68)    .234   .735  .663     .0215
O(69)    .355   .793  .910     .0215
O(70)    .318   .572  .754     .0215
O(71)    .341   .939  .792     .0215
O(72)    .393   .742  .744     .0215
O(73)    .069   .884  .661     .0215
O(74)    .129   .027  .907     .0215
O(75)    .171   .092  .777     .0215
O(76)    .371  -.102  .631     .0215
O(77)    .486  -.058  .880     .0215
O(78)    .524  -.125  .719     .0215
O(79)    .571   .690  .625     .0215
O(80)    .625   .797  .875     .0215
O(81)    .530   .610  .746     .0215
O(82)    .666   .590  .777     .0215
O(83)    .140   .305  .873     .0215
O(84)    .066   .170  .625     .0215
O(85)    .143   .405  .737     .0215
O(86)    .011   .356  .715     .0215
O(87)    .728   .222  .662     .0215
O(88)    .854   .294  .912     .0215
O(89)    .841   .438  .803     .0215
O(90)    .308   .143  .890     .0215
O(91)    .214  -.008  .646     .0215
O(92)    .923   .708  .645     .0215
O(93)    .951   .783  .881     .0215
O(94)    .982   .571  .766     .0215
O(95)    .069   .572  .662     .0215
O(96)    .123   .559  .894     .0215
O(97)    .625   .516  .901     .0215
O(98)    .568   .378  .650     .0215
O(99)    .624   .062  .893     .0215
O(100)   .577   .079  .657     .0215
O(101)   .377   .509  .618     .0215
O(102)   .467   .613  .875     .0215
O(103)   .302   .444  .868     .0215
O(104)   .200   .404  .619     .0215
O(105)   .979   .451  .882     .0215
O(106)   .863   .391  .624     .0215
O(107)   .806   .636  .889     .0215
O(108)   .719   .486  .645     .0215
OH(1)   -.014   .865  .232     .0215
OH(2)    .118   .734  .213     .0215
OH(3)    .364   .642  .327     .0215
OH(4)    .478   .758  .306     .0215
OH(5)    .484   .369  .220     .0215
OH(6)   -.143   .390  .314     .0215
OH(7)   -.023   .263  .313     .0215
OH(8)   -.022   .594  .215     .0215
OH(9)    .359   .901  .313     .0215
OH(10)   .477   .097  .211     .0215
OH(11)  -.143   .145  .329     .0215
OH(12)   .615   .234  .198     .0215
OH(13)   .350   .121  .718     .0215
OH(14)   .350   .355  .708     .0215
OH(15)   .578   .261  .803     .0215
OH(16)   .854   .868  .722     .0215
OH(17)   .716   .722  .708     .0215
OH(18)   .714   .131  .811     .0215
OH(19)   .220   .905  .834     .0215
OH(20)   .212   .631  .803     .0215
OH(21)   .080   .771  .812     .0215
OH(22)   .214   .221  .707     .0215
OH(23)   .710   .398  .818     .0215
OH(24)   .853   .621  .730     .0215
Wat(1)   .389   .302  .477     .0201
Wat(2)   .583   .764  .016     .0201
Wat(3)   .160   .120  .515     .0201
Wat(4)   .106   .776  .524     .0201
Wat(5)   .764   .925  .019     .0201
Wat(6)   .124   .531  .522     .0201
Wat(7)   .287   .323  .522     .0201
Wat(8)   .413   .709  .544     .0201
Wat(9)   .732   .982  .495     .0201
Wat(10)  .782   .528  .519     .0201
Wat(11)  .152   .840  .014     .0201
Wat(12)  .100   .269  .013     .0201
Wat(13)  .577   .474  .524     .0201
Wat(14)  .435   .571  .011     .0201
Wat(15) -.089   .837  .035     .0201
Wat(16)  .275   .410  .026     .0201
Wat(17)  .386   .332  .010     .0201
Wat(18)  .291   .635  .003     .0201
Wat(19)  .600   .285  .523     .0201
Wat(20)  .473   .171  .519     .0201
Wat(21) -.081   .437  .495     .0201
Wat(22)  .418   .025  .012     .0201
Wat(23)  .278   .047  .527     .0201
Wat(24) -.081   .525  .025     .0201
Wat(25)  .768   .469  .014     .0201
Wat(26)  .029   .325  .508     .0201
Wat(27)  .654   .647  .518     .0201
Wat(28)  .411  -.038  .513     .0201
Wat(29)  .273   .948  .007     .0201
Wat(30)  .958   .039  .539     .0201
Wat(31)  .546   .157  .036     .0201
Wat(32)  .889   .800  .482     .0201
Wat(33) -.091   .184  .514     .0201
Wat(34)  .045   .663  .036     .0201
Wat(35)  .481   .807  .000     .0201
Wat(36) -.351   .346  .020     .0201
Wat(37)  .531   .840  .497     .0201
Wat(38)  .226   .838  .517     .0201
Wat(39)  .934   .102  .021     .0201
Wat(40) -.421   .534  .024     .0201
Wat(41) -.185   .190  .032     .0201
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Compreignacite
Download hom/compreignacite.pdf
Burns P C
Download cm/vol36/CM36_1061.pdf
The Canadian Mineralogist 36 (1998) 1061-1067
The structure of compreignacite, K2((UO2)3O2(OH)3)2(H2O)7
_database_code_amcsd 0005561
14.8591 7.1747 12.1871 90 90 90 Pnnm
atom       x       y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .73021  .04748       0      .0143  .0111  .0080 -.0006      0      0
U2    .75811 -.00872 -.30983      .0161  .0073  .0094  .0004  .0002 -.0006
K      .0034   -.144  -.1270 .51  .0303  .0518  .0255 -.0009 -.0005 -.0002
OH1    .7959   -.058     -.5      .0361  .0138  .0087  .0016      0      0
O2     .6091    .082       0      .0241  .0166  .0140  .0052      0      0
OH3    .7048  -.1859  -.1382      .0148  .0126  .0118  .0025  .0042 -.0008
O4     .8754  -.0372  -.2775      .0278  .0170  .0213  .0046 -.0026 -.0035
O5     .6420   .0233  -.3480      .0267  .0228  .0157  .0049 -.0038  .0000
O6     .7475   .1813  -.1616      .0328  .0085  .0117  .0002  .0026 -.0021
O7     .8483   -.012       0      .0233  .0386  .0147  .0042      0      0
Wat8   .5195   -.201  -.1622      .0245  .0316  .0562  .0001  .0000 -.0166
Wat9       0       0      .5      .0619  .0355  .0339 -.0077      0      0
Wat10   .006   -.257   -.090 .46  .0230  .0175  .0604  .0004 -.0040  .0079
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Boltwoodite
Download hom/boltwoodite.pdf
Burns P C
Download cm/vol36/CM36_1069.pdf
The Canadian Mineralogist 36 (1998) 1069-1075
The structure of boltwoodite and implications of solid solution toward sodium
boltwoodite
_database_code_amcsd 0005562
7.0772 7.0597 6.6479 90 104.982 90 P2_1/m
atom      x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U    .52463   .75 .63810            .0247  .0071  .0110      0  .0058      0
Si    .4320   .75  .1481            .0296  .0122  .0122      0  .0064      0
K      .046  .037   .641 .28 .0431
Na        0     0     .5 .21 .0626
O1     .786   .75   .668            .0244  .0327  .0275      0  .0086      0
O2     .263   .75   .597            .0195  .0377  .0255      0  .0062      0
O3     .566   .75   .988            .0324  .0155  .0183      0  .0102      0
O4    .5246 .0740  .6888            .0630  .0064  .0153  .0018  .0108 -.0006
OH5    .203   .75   .030            .0366  .0536  .0364      0  .0177      0
Wat6   .921  .925   .201 .53 .0639
Wat7   .938   .75   .245 .21 .1110
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Edoylerite
Download hom/edoylerite.pdf
Burns P C
Download cm/vol37/CM37_113.pdf
The Canadian Mineralogist 37 (1999) 113-118
The structure of edoylerite determined from a microcrystal
_database_code_amcsd 0005595
7.5283 14.8325 7.4629 90 118.746 90 P2_1/c
atom     x     y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Hg1  .1673 .0432  .3681 .0265  .0228  .0268  .0268 -.0041  .0095  .0034
Hg2  .1033 .1437 -.0814 .0256  .0226  .0318  .0195 -.0044  .0077 -.0020
Hg3  .5952 .1633  .3976 .0244  .0147  .0303  .0258  .0012  .0078  .0028
Cr   .6200 .0959  .8917 .0163  .0118  .0228  .0153  .0025  .0073  .0042
S1    .240 .1865   .268 .0178  .0150  .0168  .0183  .0017  .0055 -.0044
S2   -.069 .1034  -.431 .0212  .0120  .0334  .0190 -.0035  .0080 -.0078
O1    .491  .123   .007 .0430
O2    .693  .191   .820 .0438
O3    .487  .033   .698 .0533
O4    .824  .036   .037 .0371
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Cs3[(UO2)12O7(OH)13](H2O)3
 
Hill F C, Burns P C
Download cm/vol37/CM37_1283.pdf
The Canadian Mineralogist 37 (1999) 1283-1288
The structure of a synthetic Cs uranyl oxide hydrate and its relationship to
compreignacite
_database_code_amcsd 0005631
14.1241 14.1241 22.4073 90 90 120 R3
atom       x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .47576 .33444 -.02919        .0102  .0068  .0188  .0036  .0013 -.0013
U2    .35595  .0247 -.00859        .0085  .0097  .0231  .0057 -.0024 -.0012
U3    .35652 .52352  .00675        .0082  .0095  .0199  .0048  .0003  .0005
U4    .17139 .15090  .01209        .0076  .0085  .0164  .0033 -.0002 -.0002
Cs     .5303  .4590  .16350        .0430  .0350  .0214  .0171  .0065  .0041
O1      .360   .493   .0822 .0238
O2      .348   .547  -.0692 .0219
O3      .220   .188   .0860 .0271
O4      .119   .118  -.0600 .0232
O5      .455   .339   .8915 .0236
O6      .311  -.020  -.0844 .0208
O7       1/3    2/3   .0300 .0154
O8      .395   .068   .0670 .0167
O9      .498   .504  -.0180 .0270
O10     .507   .331   .0460 .0395
O11     .324   .159  -.0213 .0144
OH12       0      0   .0460 .0043
OH13    .164   .460   .0242 .0091
OH14    .032   .206   .0270 .0116
OH15    .527   .198  -.0523 .0144
OH16    .287   .331  -.0219 .0216
Wat17   .346   .221   .1918 .0281
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Masuyite
Download hom/masuyite.pdf
Burns P C, Hanchar J M
Download cm/vol37/CM37_1483.pdf
The Canadian Mineralogist 37 (1999) 1483-1491
The structure of masuyite, Pb[(UO2)3O3(OH)2](H2O)3,
and its relationship to protasite
_database_code_amcsd 0005638
12.241 7.008 6.983 90 90.402 90 Pn
atom      x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .9988 .0185 .0024     .0160  .0136  .0290  .0053  .0035 -.0033 -.0035
U2    .1797 .0180 .5419     .0164  .0059  .0247  .0185  .0055  .0010  .0014
U3    .8802 .0122 .4836     .0180  .0116  .0262  .0163  .0027  .0020 -.0022
Pb1   .0254 .4960 .6625 .93 .0328  .0331  .0300  .0352  .0009  .0008  .0036
Pb2    .853  .509  .192 .12 .0415
O1     .994  .283  .029     .0416
O2     .008  .767  .957     .0377
O3     .196  .270  .496     .0342
O4     .162  .763  .610     .0360
O5     .868  .271  .451     .0316
O6     .895  .756  .536     .0361
O7     .018  .086  .681     .0370
O8     .041  .974  .302     .0648
O9     .847  .984  .174     .0101
OH10   .194  .053  .924     .0329
OH11   .812  .065  .787     .0403
Wat12  .802  .485  .832     .0536
Wat13  .190  .482  .938     .0160
Wat14  .061  .525  .296     .0204
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Loparite-(Ce)
Download hom/loparitece.pdf
Mitchell R H, Burns P C, Chakhmouradian A R
Download cm/vol38/CM38_145.pdf
The Canadian Mineralogist 38 (2000) 145-152
The crystal structures of loparite-(Ce)
Sample: Loparite K
Locality: Khibina complex, Russia
_database_code_amcsd 0005639
5.5108 5.5084 7.7964 90 90 90 Pbnm
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   -.0034  .5003    .25 .54 .0179
La   -.0034  .5003    .25 .09 .0179
Ce   -.0034  .5003    .25 .17 .0179
Pr   -.0034  .5003    .25 .01 .0179
Nd   -.0034  .5003    .25 .03 .0179
Ca   -.0034  .5003    .25 .09 .0179
Sr   -.0034  .5003    .25 .04 .0179
Ti        0      0      0 .76 .0117  .0097  .0142  .0112  .0019      0 -.0013
Nb        0      0      0 .23 .0117  .0097  .0142  .0112  .0019      0 -.0013
Ta        0      0      0 .01 .0117  .0097  .0142  .0112  .0019      0 -.0013
O1    .0508 -.0016    .25     .0344  .0242  .0622  .0166 -.0033      0      0
O2    .2428  .2510 -.0181     .0597  .0610  .0530  .0652 -.0435 -.0049  .0149
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Loparite-(Ce)
Download hom/loparitece.pdf
Mitchell R H, Burns P C, Chakhmouradian A R
Download cm/vol38/CM38_145.pdf
The Canadian Mineralogist 38 (2000) 145-152
The crystal structures of loparite-(Ce)
Sample: Loparite L
Locality: Lovozero complex, Russia
_database_code_amcsd 0005640
5.5022 5.5084 7.7767 90 90 90 I4/mcm
atom     x     y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na       0    .5 .25 .46 .0197  .0196  .0196  .0200      0      0      0
La       0    .5 .25 .09 .0197  .0196  .0196  .0200      0      0      0
Ce       0    .5 .25 .18 .0197  .0196  .0196  .0200      0      0      0
Pr       0    .5 .25 .02 .0197  .0196  .0196  .0200      0      0      0
Nd       0    .5 .25 .05 .0197  .0196  .0196  .0200      0      0      0
Ca       0    .5 .25 .13 .0197  .0196  .0196  .0200      0      0      0
Sr       0    .5 .25 .05 .0197  .0196  .0196  .0200      0      0      0
Ti       0     0   0 .87 .0122  .0127  .0127  .0113      0      0      0
Nb       0     0   0 .13 .0122  .0127  .0127  .0113      0      0      0
O1       0     0 .25     .0641  .0856  .0856  .0210      0      0      0
O2   .2828 .7828   0     .0438  .0261  .0261  .0792  .0053      0      0
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Loparite-(Ce)
Download hom/loparitece.pdf
Mitchell R H, Burns P C, Chakhmouradian A R
Download cm/vol38/CM38_145.pdf
The Canadian Mineralogist 38 (2000) 145-152
The crystal structures of loparite-(Ce)
Sample: Loparite BM
Locality: Bearpaw Mountains, Montana, USA
_database_code_amcsd 0005641
5.5076 5.5076 7.7767 90 90 90 I4/mcm
atom     x     y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na       0    .5 .25 .31 .0136  .0146  .0146  .0114      0      0      0
La       0    .5 .25 .10 .0136  .0146  .0146  .0114      0      0      0
Ce       0    .5 .25 .15 .0136  .0146  .0146  .0114      0      0      0
Nd       0    .5 .25 .03 .0136  .0146  .0146  .0114      0      0      0
Ca       0    .5 .25 .07 .0136  .0146  .0146  .0114      0      0      0
Sr       0    .5 .25 .30 .0136  .0146  .0146  .0114      0      0      0
Th       0    .5 .25 .01 .0136  .0146  .0146  .0114      0      0      0
Ti       0     0   0 .94 .0073  .0075  .0075  .0067      0      0      0
Nb       0     0   0 .05 .0073  .0075  .0075  .0067      0      0      0
O1       0     0 .25     .0404  .0554  .0554  .0106      0      0      0
O2   .2684 .7684   0     .0273  .0169  .0169  .0480  .0019      0      0
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Bijvoetite-(Y)
Download hom/bijvoetitey.pdf
Li Y, Burns P C, Gault R A
Download cm/vol38/CM38_153.pdf
The Canadian Mineralogist 38 (2000) 153-162
A new rare-earth-element uranyl carbonate sheet in the structure of bijvoetite-(Y)
_database_code_amcsd 0005642
21.234 12.958 44.911 90 90.00 90 B2
atom       x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1     .3938 .3646 .4320      .0176  .0061  .0306  .0162 -.0068  .0028  .0020
U2     .0549 .4264 .4726      .0207  .0211  .0281  .0129 -.0049 -.0066  .0044
U3     .5551 .3387 .4728      .0228  .0084  .0467  .0132 -.0015 -.0007 -.0021
U4     .0540 .4134 .3899      .0193  .0151  .0262  .0165 -.0051 -.0047  .0055
U5     .2158 .4179 .4306      .0178  .0124  .0251  .0160 -.0036 -.0027  .0035
U6     .7162 .3480 .4310      .0171  .0140  .0207  .0164 -.0023 -.0036  .0034
U7     .3045 .4134 .6398      .0233  .0141  .0427  .0123  .0009 -.0034 -.0028
U8     .1432 .4022 .6821      .0211  .0149  .0353  .0129 -.0022 -.0043 -.0031
U9    -.1050 .4018 .4318      .0165  .0107  .0240  .0148 -.0050 -.0005 -.0027
U10    .4666 .4179 .6809      .0185  .0118  .0313  .0124  .0019  .0035 -.0016
U11    .5541 .3508 .3897      .0179  .0082  .0331  .0124 -.0021  .0057 -.0004
U12   -.0338 .3493 .6814      .0232  .0100  .0469  .0128  .0007  .0010  .0041
U13    .3047 .4271 .7226      .0212  .0099  .0450  .0087 -.0010  .0017 -.0082
U14   -.1960 .3520 .6400      .0227  .0093  .0479  .0111 -.0027  .0040  .0017
U15    .6445 .3651 .6822      .0180  .0091  .0337  .0112  .0020  .0013 -.0033
U16   -.1948 .3384 .7228      .0228  .0064  .0537  .0082 -.0011  .0059 -.0006
Y1     .5587 .3224 .5647  .66 .0104
Ce1    .5587 .3224 .5647 .014 .0104
Nd1    .5587 .3224 .5647 .078 .0104
Sm1    .5587 .3224 .5647 .061 .0104
Eu1    .5587 .3224 .5647 .017 .0104
Gd1    .5587 .3224 .5647 .061 .0104
Tb1    .5587 .3224 .5647 .010 .0104
Dy1    .5587 .3224 .5647 .071 .0104
Er1    .5587 .3224 .5647 .020 .0104
Y2     .0592 .4357 .5644  .40 .0220
Ce2    .0592 .4357 .5644 .024 .0220
Nd2    .0592 .4357 .5644 .038 .0220
Sm2    .0592 .4357 .5644 .108 .0220
Eu2    .0592 .4357 .5644 .030 .0220
Gd2    .0592 .4357 .5644 .108 .0220
Tb2    .0592 .4357 .5644 .018 .0220
Dy2    .0592 .4357 .5644 .126 .0220
Er2    .0592 .4357 .5644 .036 .0220
Y3     .3097 .4255 .8141  .60 .0152
Ce3    .3097 .4255 .8141 .016 .0152
Nd3    .3097 .4255 .8141 .092 .0152
Sm3    .3097 .4255 .8141 .072 .0152
Eu3    .3097 .4255 .8141 .020 .0152
Gd3    .3097 .4255 .8141 .072 .0152
Tb3    .3097 .4255 .8141 .012 .0152
Dy3    .3097 .4255 .8141 .084 .0152
Er3    .3097 .4255 .8141 .024 .0152
Y4     .5520 .4535 .3013  .50 .0186
Ce4    .5520 .4535 .3013 .020 .0186
Nd4    .5520 .4535 .3013 .115 .0186
Sm4    .5520 .4535 .3013 .090 .0186
Eu4    .5520 .4535 .3013 .025 .0186
Gd4    .5520 .4535 .3013 .090 .0186
Tb4    .5520 .4535 .3013 .015 .0186
Dy4    .5520 .4535 .3013 .105 .0186
Er4    .5520 .4535 .3013 .030 .0186
Y5     .3087 .3198 .3147  .55 .0134
Ce5    .3087 .3198 .3147 .018 .0134
Nd5    .3087 .3198 .3147 .104 .0134
Sm5    .3087 .3198 .3147 .081 .0134
Eu5    .3087 .3198 .3147 .022 .0134
Gd5    .3087 .3198 .3147 .081 .0134
Tb5    .3087 .3198 .3147 .014 .0134
Dy5    .3087 .3198 .3147 .094 .0134
Er5    .3087 .3198 .3147 .027 .0134
Y6    -.1977 .4401 .5509  .51 .0172
Ce6   -.1977 .4401 .5509 .020 .0172
Nd6   -.1977 .4401 .5509 .113 .0172
Sm6   -.1977 .4401 .5509 .088 .0172
Eu6   -.1977 .4401 .5509 .024 .0172
Gd6   -.1977 .4401 .5509 .088 .0172
Tb6   -.1977 .4401 .5509 .014 .0172
Dy6   -.1977 .4401 .5509 .094 .0172
Er6   -.1977 .4401 .5509 .030 .0172
Y7     .0529 .3322 .3005  .45 .0181
Ce7    .0529 .3322 .3005 .022 .0181
Nd7    .0529 .3322 .3005 .126 .0181
Sm7    .0529 .3322 .3005 .099 .0181
Eu7    .0529 .3322 .3005 .028 .0181
Gd7    .0529 .3322 .3005 .099 .0181
Tb7    .0529 .3322 .3005 .016 .0181
Dy7    .0529 .3322 .3005 .116 .0181
Er7    .0529 .3322 .3005 .033 .0181
Y8     .3020 .3204 .5510  .55 .0147
Ce8    .3020 .3204 .5510 .018 .0147
Nd8    .3020 .3204 .5510 .101 .0147
Sm8    .3020 .3204 .5510 .079 .0147
Eu8    .3020 .3204 .5510 .022 .0147
Gd8    .3020 .3204 .5510 .079 .0147
Tb8    .3020 .3204 .5510 .013 .0147
Dy8    .3020 .3204 .5510 .092 .0147
Er8    .3020 .3204 .5510 .026 .0147
O1      .450  .282 .6829      .0097
O2     .2172  .280 .4354      .0097
O3      .713  .486 .4272      .0097
O4     -.046  .486  .680      .0097
O5      .675 .4921 .6761      .0097
O6      .411  .500 .4316      .0097
O7    -.1012  .264 .4322      .0097
O8      .167  .271 .6877      .0097
O9      .053  .289 .4650      .0097
O10     .323  .290 .7207      .0097
O11    -.124  .539 .4305      .0097
O12     .123  .539  .681      .0097
O13    -.196  .478 .7254      .0097
O14     .553  .478 .4686      .0097
O15     .570  .484 .4003      .0097
O16     .619  .233 .6873      .0097
O17    -.198  .490 .6472      .0097
O18     .300  .278 .6500      .0097
O19     .355  .241 .4278      .0097
O20     .053  .275  .395      .0097
O21    -.015  .214 .6869      .0097
O22     .726  .210 .4286      .0097
O23     .482  .556  .682      .0097
O24     .234  .552 .4242      .0097
O25    -.198  .218 .6284      .0097
O26     .564  .217 .3783      .0097
O27     .067  .522 .5013      .0097
O28     .308  .566 .7296      .0097
O29     .049  .548 .3794      .0097
O30     .300  .546 .6266      .0097
O31     .550  .199 .4751      .0097
O32    -.193  .199  .728      .0097
O33    -.079  .422 .2311      .0097
O34     .174  .440 .4793      .0097
O35    -.328  .366 .4811      .0097
O36     .429  .334 .2312      .0097
O37     .187  .408 .7332      .0097
O38    -.058  .431 .4812      .0097
O39   -.1344  .402 .2714      .0097
O40    .1143  .423 .5187      .0097
O41   -.3824  .376 .5209      .0097
O42    .3676  .379 .2693      .0097
O43     .189  .421 .6310      .0097
O44     .188  .347 .2319      .0097
O45     .428  .373 .4836      .0097
O46    .1318  .372 .5932      .0097
O47   -.1067  .348 .3382      .0097
O48     .175  .436 .3789      .0097
O49    -.000  .428 .4295      .0097
O50    .3914  .429 .3372      .0097
O51     .242  .456  .682      .0097
O52     .668  .365 .3820      .0097
O53     .469  .412 .2722      .0097
O54   -.2810  .387 .5254      .0097
O55    .1392  .386 .7769      .0097
O56   -.1127  .413 .5205      .0097
O57   -.0044  .411 .5225      .0097
O58    .2435  .418 .7724      .0097
O59     .367  .432 .6827      .0097
O60   -.0044  .379 .3457      .0097
O61    -.256  .315  .680      .0097
O62     .495  .336  .433      .0097
O63     .613  .324  .433      .0097
O64    -.134  .325  .680      .0097
O65    .7166  .423 .3382      .0097
O66    .4990  .348 .5213      .0097
O67    .2433  .388 .2734      .0097
O68    .3716  .359 .5909      .0097
O69    .3936  .368 .5277      .0097
O70    .2170  .412 .5245      .0097
O71    .1476  .353 .2795      .0097
O72    .2441  .377 .5939      .0097
O73   -.0284  .393 .2737      .0097
O74    .1127  .361 .3464      .0097
O75    .6154  .401 .3436      .0097
O76    .2158  .354 .3383      .0097
O77     .439  .388 .3819      .0097
O78    .4957  .421 .3438      .0097
O79     .117  .475 .4292      .0097
O80    -.071  .405 .3825      .0097
O81    .4713  .391 .5916      .0097
O82     .423  .409 .6320      .0097
O83     .689  .353 .6311      .0097
O84    -.080  .338 .6298      .0097
O85    .7442  .394 .5945      .0097
O86   -.1354  .381 .5932      .0097
O87    .6381  .407 .5879      .0097
O88   -.0271  .414 .5927      .0097
OH1     .557  .408 .6506      .0097
OH2     .310  .410 .4003      .0097
OH3     .046  .370  .652      .0097
OH4     .802  .369 .4633      .0097
OH5     .061  .343 .7122      .0097
OH6     .806  .386  .400      .0097
OH7     .552  .384  .713      .0097
OH8     .303  .395  .463      .0097
Wat1    .313  .230 .3611      .0011
Wat2    .545  .520 .5612      .0011
Wat3    .289  .243 .8138      .0011
Wat4    .043  .261 .5648      .0011
Wat5    .307  .501 .5511      .0011
Wat6    .643  .196 .5547      .0011
Wat7    .133  .587 .5633      .0011
Wat8    .392  .545 .8109      .0011
Wat9    .410  .200 .3176      .0011
Wat10  -.204  .530 .5014      .0011
Wat11   .548  .566 .2540      .0011
Wat12   .299  .213 .5056      .0011
Wat13   .230  .189 .5648      .0011
Wat14  -.269  .589 .5580      .0011
Wat15   .466  .562 .3065      .0011
Wat16   .620  .605 .3118      .0011
Wat17   .118  .184 .3123      .0011
Wat18   .357  .171 .5672      .0011
Wat19   .057  .515 .3029      .0011
Wat20   .254  .602 .8001      .0011
Wat21  -.009  .609 .5608      .0011
Wat22   .266  .157 .2990      .0011
Wat23   .507  .180 .5600      .0011
Wat24   .436  .757 .6979      .0011
Wat25   .563  .231 .6114      .0011
Wat26   .076  .145 .6263      .0011
Wat27   .833  .174 .3682      .0011
Wat28   .574  .064 .4349      .0011
Wat29  -.310  .095 .6299      .0011
Wat30  -.175  .095 .6783      .0011
Wat31   .577  .595 .6279      .0011
Wat32  -.081  .184 .5811      .0011
Wat33   .151  .193 .8242      .0011
Wat34   .458  .682 .7488      .0011
Wat35   .178  .657 .5089      .0011
Wat36   .695  .107 .5111      .0011
Wat37   .567  .567 .7404      .0011
Wat38   .351  .150 .7635      .0011
Wat39   .085  .137 .5086      .0011
C1     .1696  .416 .5070      .0143
C2     .1912  .366 .2600      .0143
C3     .4431  .366 .5113      .0143
C4     .1874  .389 .6038      .0143
C5     .1868  .417 .7618      .0143
C6    -.0794  .414 .2598      .0143
C7     .6713  .387 .3541      .0143
C8     .1695  .383 .3545      .0143
C9     .4395  .421 .3546      .0143
C10    .4235  .371 .2580      .0143
C11   -.3291  .396 .5085      .0143
C12   -.0623  .385 .3546      .0143
C13   -.0577  .404 .5089      .0143
C14    .4228  .363 .6065      .0143
C15    .6868  .386 .6039      .0143
C16   -.0792  .382 .6040      .0143
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
K5[(UO2)10O8(OH)9](H2O)
 
Burns P C, Hill F C
Download cm/vol38/CM38_163.pdf
The Canadian Mineralogist 38 (2000) 163-173
A new uranyl sheet in K5[(UO2)10O8(OH)9](H2O):
New insight into sheet anion-topologies
_database_code_amcsd 0005643
13.179 20.895 13.431 90 106.316 90 Pn
atom       x      y      z  Uiso
U1     .0199  .1582  .4374 .0101
U2     .0381  .3497  .4560 .0096
U3     .0171 -.2499  .4503 .0069
U4     .0321 -.0584  .4410 .0121
U5     .0161  .0496  .1564 .0108
U6     .0149  .5472  .4491 .0112
U7    -.0792 -.0585 -.0899 .0040
U8    -.0691  .1618 -.0814 .0096
U9    -.0595 -.2485 -.0687 .0058
U10   -.0594  .5488 -.0669 .0082
U11   -.0578  .0484  .6329 .0072
U12   -.0449  .3508 -.0686 .0051
U13    .0336 -.3528  .1738 .0162
U14    .0453  .2366  .1732 .0083
U15    .0422  .4578  .1754 .0101
U16    .0273 -.1391  .1651 .0155
U17   -.0724 -.3514  .6390 .0061
U18   -.5553 -.2376  .1496 .0122
U19   -.0474 -.1458 -.3560 .0096
U20   -.0539  .4562 -.3467 .0110
K1      .263  -.352   .656 .0288
K2      .255   .053  -.362 .0150
K3      .211   .048  -.075 .0034
K4      .211   .653  -.069 .0119
K5      .265   .244   .654 .0194
K6      .210   .240  -.038 .0272
K7     -.291  -.457   .454 .0260
K8      .262  -.162   .625 .0161
K9     -.299   .148   .455 .0265
K10     .268   .455   .641 .0318
O1      .146   .152   .534 .0101
O2     -.113   .160   .347 .0101
O3      .175   .348   .529 .0101
O4     -.102   .352   .380 .0101
O5     -.113  -.237   .360 .0101
O6      .151  -.265   .533 .0101
O7     -.100  -.072   .364 .0101
O8      .169  -.059   .516 .0101
O9     -.111   .056   .179 .0101
O10     .145   .040   .137 .0101
O11    -.107   .525   .356 .0101
O12     .150   .556   .532 .0101
O13     .055  -.048  -.093 .0101
O14    -.218  -.069  -.097 .0101
O15     .066   .160  -.087 .0101
O16    -.203   .182  -.079 .0101
O17    -.186  -.238  -.047 .0101
O18     .067  -.255  -.096 .0101
O19     .072   .562  -.081 .0101
O20    -.202   .531  -.096 .0101
O21    -.184   .043   .539 .0101
O22     .071   .044   .727 .0101
O23    -.160   .349  -.029 .0101
O24     .068   .348  -.121 .0101
O25     .169  -.358   .167 .0101
O26    -.097  -.345   .194 .0101
O27     .175   .217   .163 .0101
O28    -.088   .261   .167 .0101
O29    -.084   .433   .186 .0101
O30     .180   .464   .174 .0101
O31    -.104  -.159   .171 .0101
O32     .164  -.145   .157 .0101
O33    -.213  -.345   .573 .0101
O34     .064  -.352   .724 .0101
O35    -.421  -.238   .236 .0101
O36    -.692  -.259   .086 .0101
O37     .082  -.152  -.261 .0101
O38    -.184  -.136  -.440 .0101
O39     .073   .474  -.255 .0101
O40    -.190   .446  -.431 .0101
O41    -.015   .450  -.002 .0101
O42    -.024   .151   .092 .0101
O43    -.011  -.152  -.009 .0101
O44    -.032  -.047   .079 .0101
O45    -.028  -.055  -.414 .0101
O46    -.010   .253  -.004 .0101
O47     .023  -.149   .506 .0101
O48     .034   .450   .531 .0101
O49    -.015   .551   .105 .0101
O50    -.032  -.353   .483 .0101
O51    -.064   .550   .564 .0101
O52    -.060  -.249   .587 .0101
O53     .023  -.247   .117 .0101
O54    -.507  -.255   .014 .0101
O55    -.026  -.340  -.013 .0101
O56    -.047   .144   .578 .0101
OH57    .095  -.161   .339 .0100
OH58   -.112   .052  -.048 .0100
OH59    .064   .349   .126 .0100
OH60   -.007   .346  -.364 .0100
OH61   -.104   .551  -.256 .0100
OH62   -.117  -.163  -.216 .0100
OH63    .001   .053   .472 .0100
OH64    .104   .262   .349 .0100
OH65    .092   .131   .294 .0100
OH66    .089   .555   .299 .0100
OH67    .093  -.306   .322 .0100
OH68    .080  -.019   .284 .0100
OH69    .107   .413   .338 .0100
OH70   -.127  -.307   .762 .0100
OH71   -.112   .135  -.259 .0100
OH72   -.121  -.021   .734 .0100
OH73   -.129   .421  -.217 .0100
OH74   -.617  -.264   .303 .0100
Wat75   .229  -.043  -.209 .0100
Wat76   .221   .350  -.216 .0100
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Curite
Download hom/curite.pdf
Burns P C, Hill F C
Download cm/vol38/CM38_175.pdf
The Canadian Mineralogist 38 (2000) 175-181
Implications of the synthesis and structure of the Sr analogue
of curite
_database_code_amcsd 0005644
12.3143 12.9609 8.4053 90 90 90 Pnam
atom      x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1   .21316 .08052     .25       .0150  .0082  .0074  .0018      0      0
U2   .19875 .06928     .75       .0138  .0064  .0053  .0003      0      0
U3   .30511 .28911 -.01208       .0117  .0076  .0062 -.0002 -.0008 -.0012
Sr1   .0544  .3363     .25       .0169  .0157  .0129 -.0050      0      0
Sr2   .0161  .3649     .75       .0125  .0165  .0124 -.0019      0      0
O1    .2318  .1266    .004 .0151
O2     .170  .3445   -.032 .0178
Wat3      0    1/2       0 .0269
O4     .059  .7351   -.016 .0175
O5     .070   .122     .25 .0167
O6     .259   .254     .25 .0145
O7     .355   .039     .25 .0203
O8     .173   .497     .25 .0333
O9     .196   .713     .25 .0203
OH10   .150   .911     .25 .0170
O11    .429   .638     .25 .0137
OH12   .378  .4418    .079 .0201
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Henrymeyerite
Download hom/henrymeyerite.pdf
Mitchell R H, Yakovenchuk V N, Chakhmouradian A R, Burns P C,
Pakhomovsky Y A
Download cm/vol38/CM38_617.pdf
The Canadian Mineralogist 38 (2000) 617-626
Henrymeyerite, a new hollandite-type Ba-Fe titanate from the
Kovdor Complex, Russia
Locality: Kovdor Complex, Russia
_database_code_amcsd 0005647
10.219 10.219 2.963 90 90 90 I4/m
atom      x      y  z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba        0      0 .5 .86  .0290  .0290  .0310      0      0      0
Na        0      0 .5 .09  .0290  .0290  .0310      0      0      0
K         0      0 .5 .01  .0290  .0290  .0310      0      0      0
La        0      0 .5 .02  .0290  .0290  .0310      0      0      0
Ce        0      0 .5 .02  .0290  .0290  .0310      0      0      0
Ti   .34985 .16604  0 .86  .0090  .0121  .0060  .0021      0      0
Fe   .34985 .16604  0 .13  .0090  .0121  .0060  .0021      0      0
O1    .1558  .2037  0       .010   .015   .009   .000      0      0
O2    .5390  .1672  0       .010   .013   .013   .000      0      0
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Bandylite
Download hom/bandylite.pdf
Li Y, Burns P C
Download cm/vol38/CM38_713.pdf
The Canadian Mineralogist 38 (2000) 713-715
Refinement of the structure of bandylite
_database_code_amcsd 0005654
6.171 6.171 5.587 90 90 90 P4/n
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu       0    .5 .6317 .0139  .0086  .0086  .0245      0      0      0
B        0     0    .5 .0166  .0052  .0052  .0396      0      0      0
O    .3134 .5540 .6543 .0122  .0078  .0102  .0186 -.0008 -.0026 -.0032
Cl       0    .5 .1427 .0187  .0182  .0182  .0195      0      0      0
H     .155  .150  .753 .0200
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Umohoite
Download hom/umohoite.pdf
Krivovichev S V, Burns P C
Download cm/vol38/CM38_717.pdf
The Canadian Mineralogist 38 (2000) 717-726
Crystal chemistry of uranyl molybdates. 1. The structure and formula
of umohoite
_database_code_amcsd 0005655
6.3748 7.5287 14.628 82.64 85.95 89.91 P-1
atom       x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U1    .25592 .80029 .29699  .0088  .0062  .0198  .0003 -.0016 -.0024
U2    .15158 .29981 .29871  .0086  .0066  .0219  .0003 -.0010 -.0026
Mo1    .7073  .0575  .2721  .0065  .0121  .0303  .0006 -.0026 -.0036
Mo2    .7073  .5558  .2724  .0060  .0130  .0335  .0003 -.0026 -.0047
O1      .640   .804  .2892   .015   .007   .036  -.004   .000  -.009
O2      .232   .768  .4200   .028   .013   .031  -.002  -.002  -.001
O3      .993   .590  .2957   .005   .007   .037   .002  -.002   .000
O4      .769   .300  .2970   .010   .006   .045  -.001  -.002  -.004
O5      .117   .268  .4233   .031   .018   .024  -.006  -.002  -.003
O6      .993   .011  .2961   .011   .007   .037   .000  -.002   .001
O7      .412   .090  .2984   .002   .007   .041   .003   .001  -.007
O8      .178   .331  .1758   .028   .020   .031  -.002   .001  -.006
O9      .415   .509  .2993   .003   .013   .043  -.005  -.003  -.004
O10     .280   .828  .1744   .029   .025   .018  -.001   .001  -.007
O11     .724   .093  .1546   .022   .035   .032   .002   .002  -.001
O12     .724   .577  .1556   .023   .046   .024   .008   .000  -.005
Wat13   .687   .527  .4407   .030   .036   .020   .005   .002   .000
Wat14   .686   .996  .4421   .032   .040   .031  -.004   .003   .000
Wat15   .743   .126  -.002   .056   .072   .108   .023  -.018  -.029
Wat16   .753   .624   .003   .045   .050   .150   .011   .000  -.040
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Curite
Download hom/curite.pdf
Li Y, Burns P C
Download cm/vol38/CM38_727.pdf
The Canadian Mineralogist 38 (2000) 727-735
Investigations of crystal-chemical variability in lead uranyl oxide hydrates. I. Curite
Note: sample JVS4338
Locality: Shinkolobwe, Democratic Republic of Congo
_database_code_amcsd 0005656
12.558 13.024 8.398 90 90 90 Pnam
atom       x     y      z  occ Uiso
U(1)   .2097 .0762    .25      .029
U(2)   .1962 .0653    .75      .029
U(3)   .3020 .2852 -.0130      .029
Pb(1)  .0655 .3317    .25 .478 .053
Pb(2)  .0173 .3781    .75 .308 .064
O(1)   .2284 .1255  .0058      .043
O(2)   .1695 .3431 -.0370      .041
Wat(3)     0    .5      0      .068
O(4)   .0652 .7301 -.0140      .044
O(5)   .0674 .1170    .25      .045
O(6)   .2581 .2528    .25      .044
O(7)   .3507 .0356    .25      .052
O(8)   .1781 .4932    .25      .044
O(9)   .2033 .7107    .25      .042
OH(10) .1509 .9018    .25      .042
O(11)  .4322 .6287    .25      .047
OH(12) .3746 .4376  .0790      .046
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Curite
Download hom/curite.pdf
Li Y, Burns P C
Download cm/vol38/CM38_727.pdf
The Canadian Mineralogist 38 (2000) 727-735
Investigations of crystal-chemical variability in lead uranyl oxide hydrates. I. Curite
Note: sample JVS4331
Locality: Swaambo,Democratic Republic of Congo
_database_code_amcsd 0005657
12.554 13.019 8.391 90 90 90 Pnam
atom       x     y      z  occ Uiso
U(1)   .2097 .0762    .25      .011
U(2)   .1962 .0652    .75      .009
U(3)   .3021 .2852 -.0131      .009
Pb(1)  .0654 .3315    .25 .468 .030
Pb(2)  .0177 .3779    .75 .311 .043
O(1)   .2286 .1245  .0047      .014
O(2)   .1681 .3402 -.0350      .019
Wat(3)     0    .5      0      .033
O(4)   .0642 .7289 -.0150      .017
O(5)   .0660 .1160    .25      .018
O(6)   .2577 .2550    .25      .015
O(7)   .3500 .0360    .25      .026
O(8)   .1800 .4920    .25      .023
O(9)   .2040 .7090    .25      .025
OH(10) .1532 .9030    .25      .015
O(11)  .4330 .6320    .25      .015
OH(12) .3747 .4366  .0800      .020
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Curite
Download hom/curite.pdf
Li Y, Burns P C
Download cm/vol38/CM38_727.pdf
The Canadian Mineralogist 38 (2000) 727-735
Investigations of crystal-chemical variability in lead uranyl oxide hydrates. I. Curite
Note: sample JVS901
Locality: Shinkolobwe, Democratic Republic of Congo
_database_code_amcsd 0005658
12.540 13.017 8.395 90 90 90 Pnam
atom       x     y      z  occ Uiso
U(1)   .2098 .0761    .25      .020
U(2)   .1962 .0651    .75      .017
U(3)   .3021 .2851 -.0133      .017
Pb(1)  .0656 .3317    .25 .470 .039
Pb(2)  .0178 .3778    .75 .298 .047
O(1)   .2287 .1251  .0057      .026
O(2)   .1680 .3428 -.0358      .024
Wat(3)     0    .5      0      .051
O(4)   .0642 .7297 -.0140      .027
O(5)   .0666 .1175    .25      .028
O(6)   .2584 .2521    .25      .029
O(7)   .3519 .0361    .25      .032
O(8)   .1753 .4936    .25      .028
O(9)   .2046 .7096    .25      .027
OH(10) .1522 .9013    .25      .027
O(11)  .4324 .6301    .25      .028
OH(12) .3761 .4369  .0810      .031
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Curite
Download hom/curite.pdf
Li Y, Burns P C
Download cm/vol38/CM38_727.pdf
The Canadian Mineralogist 38 (2000) 727-735
Investigations of crystal-chemical variability in lead uranyl oxide hydrates. I. Curite
Note: sample JVS4331(b)
Locality: Swaambo, Democratic Republic of Congo
_database_code_amcsd 0005659
12.562 13.018 8.392 90 90 90 Pnam
atom       x     y      z  occ Uiso
U(1)   .2093 .0761    .25      .027
U(2)   .1963 .0652    .75      .025
U(3)   .3019 .2851 -.0127      .024
Pb(1)  .0655 .3316    .25 .471 .048
Pb(2)  .0176 .3772    .75 .309 .062
O(1)   .2282 .1238  .0050      .033
O(2)   .1691 .3426 -.0340      .030
Wat(3)     0    .5      0      .061
O(4)   .0664 .7311 -.0170      .036
O(5)   .0654 .1176    .25      .028
O(6)   .2560 .2530    .25      .031
O(7)   .3490 .0360    .25      .032
O(8)   .1770 .4930    .25      .036
O(9)   .2020 .7090    .25      .038
OH(10) .1540 .9060    .25      .037
O(11)  .4310 .6283    .25      .031
OH(12) .3731 .4369  .0830      .035
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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