American Mineralogist Crystal Structure Database

23 matching records for this search.

Hydroxyapophyllite-(K)
Download hom/hydroxyapophyllitek.pdf
Rouse R C, Peacor D R, Dunn P J
Download am/vol63/AM63_196.pdf
American Mineralogist 63 (1978) 196-202
Hydroxyapophyllite, a new mineral, and a redefinition of the apophyllite group
II. Crystal structure
Locality: Kimberley, South Africa
_database_code_amcsd 0000617
8.979 8.979 15.830 90 90 90 P4/mnc
atom     x     y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K        0     0     .5       .0058  .0058 .00370      0      0      0
Ca   .1108 .2475      0       .0024  .0024 .00077 .00004      0      0
Si   .2265 .0864 .18964       .0020  .0020 .00074 .00000 -.0002 -.0001
O1   .8637 .3637    .25       .0027  .0027 .00090  .0008  .0005 -.0005
O2   .0864 .1890  .2166       .0028  .0042 .00160  .0010 -.0003 -.0007
O3   .2657 .1025  .0925       .0037  .0041 .00090  .0000 -.0002 -.0001
O4   .2152 .4504  .0889       .0089  .0043 .00130 -.0001  .0001 -.0006
OH       0     0      0       .0013  .0013 .00220      0      0      0
H1    .453  .135   .106  6.8
H2    .214  .432   .134   .6
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Hydroxyapophyllite
 
Rouse R C, Peacor D R, Dunn P J
Download am/vol63/AM63_196.pdf
American Mineralogist 63 (1978) 196-202
Hydroxyapophyllite, a new mineral, and a redefinition of the apophyllite group
II. Crystal structure
Note: sample is from Kimberley, South Africa
_database_code_amcsd 0000616
8.979 8.979 15.830 90 90 90 P4/mnc
atom     x     y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K        0     0     .5       .0058  .0058 .00370      0      0      0
Ca   .1108 .2475      0       .0024  .0024 .00077 .00004      0      0
Si   .2265 .0864 .18964       .0020  .0020 .00074 .00000 -.0002 -.0001
O1   .8637 .3637    .25       .0027  .0027 .00090  .0008  .0005 -.0005
O2   .0864 .1890  .2166       .0028  .0042 .00160  .0010 -.0003 -.0007
O3   .2657 .1025  .0925       .0037  .0041 .00090  .0000 -.0002 -.0001
O4   .2152 .4504  .0889       .0089  .0043 .00130 -.0001  .0001 -.0006
OH       0     0      0       .0013  .0013 .00220      0      0      0
H1    .453  .135   .106  6.8
H2    .214  .432   .134   .6
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Hedyphane
Download hom/hedyphane.pdf
Rouse R C, Dunn P J, Peacor D R
Download am/vol69/AM69_920.pdf
American Mineralogist 69 (1984) 920-927
Hedyphane from Franklin, New Jersey and Langban, Sweden: Cation ordering in an
arsenate apatite
sample H90417 from Langban, Sweden
_database_code_amcsd 0000957
10.140 10.140 7.185 90 90 120 P6_3/m
atom     x     y    z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca     1/3   2/3 .009 0.0007 0.0007 0.0019 0.0003      0      0
Pb   .2581 .0142  .25 0.0018 0.0027 0.0069 0.0010      0      0
As   .4021 .3895  .25 0.0008 0.0008 0.0040 0.0001      0      0
O1    .364  .523  .25 -.0010 0.0011 0.0072 0.0001      0      0
O2    .616  .474  .25 0.0037 0.0055 0.0015 0.0032      0      0
O3    .365  .276 .065 0.0119 0.0051 0.0163 0.0073 -.0133 -.0079
Cl       0     0    0 0.0058 0.0058 0.0030 0.0029      0      0
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Filipstadite
Download hom/filipstadite.pdf
Dunn P J, Peacor D R, Criddle A J, Stanley C J
Download am/vol73/AM73_413.pdf
American Mineralogist 73 (1988) 413-419
Filipstadite, a new Mn-Fe3+-Sb derivative of spinel, from Lanban, Sweden
Locality: Langban, Varmland, Sweden
Note: cubic subcell, O arbitrarily placed in ideal eutactic position
_database_code_amcsd 0001146
8.640 8.640 8.640 90 90 90 Fd3m
atom    x    y    z  occ
Mn   .625 .625 .625 .625
Mg   .625 .625 .625 .375
Fe      0    0    0   .5
Sb      0    0    0   .5
O    .375 .375 .375
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Asisite
Download hom/asisite.pdf
Rouse R C, Peacor D R, Dunn P J, Criddle A J, Stanley C J, Innes J
Download am/vol73/AM73_643.pdf
American Mineralogist 73 (1988) 643-650
Asisite, a silicon-bearing lead oxychloride from the Kombat mine, South West
Africa (Namibia)
_database_code_amcsd 0001166
3.897 3.897 22.81 90 90 90 I4/mmm
atom x  y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1  0  0 .0838            .020   .020   .007      0      0      0
Pb2  0  0 .3047 .75        .020   .020   .010      0      0      0
Cl   0  0    .5            .060   .060  .0300      0      0      0
O    0 .5  .144     .074
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Dollaseite-(Ce)
Download hom/dollaseitece.pdf
Peacor D R, Dunn P J
Download am/vol73/AM73_838.pdf
American Mineralogist 73 (1988) 838-842
Dollaseite-(Ce) (Magnesium orthite redefined): Structure refinement and
implications for F + M2+ substitutions in epidote-group minerals
Note: Mg3-x coordinate has been corrected
_database_code_amcsd 0001187
8.934 5.721 10.176 90 114.3 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)
Ca1  .7627   .75 .1480 .943       .0142  .0100  .0110      0  .0086      0
Ce1  .7627   .75 .1480 .057       .0142  .0100  .0110      0  .0086      0
Ca2  .5932   .75 .4261 .020       .0072  .0134  .0073      0  .0018      0
Ce2  .5932   .75 .4261  .98       .0072  .0134  .0073      0  .0018      0
Si1  .3439   .75 .0427            .0058  .0083  .0069      0  .0019      0
Si2  .6912   .25 .2784            .0069  .0087  .0079      0  .0036      0
Si3  .1877   .75 .3220            .0064  .0072  .0067      0  .0034      0
Mg1      0     0     0 .995       .0044  .0049  .0063 -.0005  .0024 -.0004
Fe1      0     0     0 .005       .0044  .0049  .0063 -.0005  .0024 -.0004
Al2      0     0    .5 .985       .0057  .0077  .0069  .0005  .0022  .0001
Fe2      0     0    .5 .015       .0057  .0077  .0069  .0005  .0022  .0001
Mg3  .3115   .25 .2127 .872       .0045  .0074  .0057      0 -.0009      0
Fe3  .3115   .25 .2127 .128       .0045  .0074  .0057      0 -.0009      0
O1   .2450 .9917 .0369            .0082  .0084  .0087  .0011  .0022  .0010
O2   .3120 .9743 .3615            .0104  .0104  .0078 -.0016  .0028 -.0012
O3   .8020 .0153 .3336            .0109  .0079  .0108  .0008  .0004 -.0008
F4   .0607   .25 .1457  .87       .0084  .0111  .0074      0  .0023      0
O4   .0607   .25 .1457  .13       .0084  .0111  .0074      0  .0023      0
O5   .0455   .75 .1564            .0061  .0122  .0044      0  .0004      0
O6   .0768   .75 .4172            .0106  .0099  .0141      0  .0080      0
O7   .5174   .75 .1806            .0053  .0152  .0088      0 -.0006      0
O8   .5474   .25 .3324            .0050  .0306  .0147      0  .0038      0
O9   .6154   .25 .1008            .0098  .0267  .0050      0  .0025      0
O10  .0917   .25 .4342            .0069  .0123  .0085      0  .0040      0
H     .068   .25  .333       .02
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Defernite
Download hom/defernite.pdf
Peacor D R, Sarp H, Dunn P J, Innes J, Nelen J A
Download am/vol73/AM73_888.pdf
American Mineralogist 73 (1988) 888-893
Defernite from the Kombat mine, Namibia: A second occurence, structure
refinement, and crystal chemistry
_database_code_amcsd 0001193
17.82 22.76 3.629 90 90 90 Pnam
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .7112 .0826   .25            .0165  .0234  .0123 -.0013      0      0
Ca2  .5322 .4276   .25            .0174  .0179  .0112 -.0019      0      0
Ca3  .3711 .1788   .25            .0245  .0174   .010 -.0019      0      0
Ca4  .6214 .6586   .25            .0172  .0187  .0106 -.0005      0      0
Ca5  .7702 .9078   .25            .0183  .0226  .0125 -.0026      0      0
Ca6  .9748 .5756   .25            .0156  .0195  .0130 -.0001      0      0
C1   .3710 .4712   .25            .0087  .0212  .0076  .0089      0      0
C2   .8685 .4689   .25 .74        .0089  .0088  .0334  .0037      0      0
Si   .8685 .4689   .25 .26        .0089  .0088  .0334 -.0037      0      0
OH1  .1532 .1113   .25            .0105  .0403  .0230  .0000      0      0
OH2  .7162 .8154   .25            .0228  .0297  .0165 -.0039      0      0
OH3  .0889 .3840   .25            .0255  .0253  .0095  .0039      0      0
OH4  .2509 .8573   .25            .0171  .0298  .0132 -.0043      0      0
OH5  .0470 .6620   .25            .0175  .0233  .0139 -.0007      0      0
OH6  .4021 .2790   .25            .0342  .0122  .0113  .0023      0      0
OH7  .4957 .6310   .25            .0180  .0212  .0096 -.0021      0      0
O1C1 .3811 .4141   .25            .0394  .0086  .0167 -.0010      0      0
O2C1 .4325 .5039   .25            .0121  .0279  .0131 -.0027      0      0
O3C1 .3059 .4931   .25            .0181  .0312  .0573 -.0027      0      0
O1C2 .9477 .4633   .25            .0351  .0318  .0170  .0116      0      0
O2C2 .8220 .4227   .25 .88        .0111  .0151  .0643  .0001      0      0
O3C2 .8435 .5267   .25 .88        .0184  .0189  .0177 -.0016      0      0
OH8  .3918 .7484   .25 .39        .0426  .0007  .3496  .0024      0      0
OH9  .3622 .7499 .0571 .12 .0338
OH10 .1294 .2514   .25 .08 .0142
OH11 .0810 .2415 .0935 .16 .0331
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Wiserite
Download hom/wiserite.pdf
Pertlik F, Dunn P J
Download am/vol74/AM74_1351.pdf
American Mineralogist 74 (1989) 1351-1354
Crystal structure of wiserite
_database_code_amcsd 0001283
20.192 20.192 3.281 90 90 90 *P4/n
-.25 .25 0
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1       0      0      0           0.0177 0.0188 0.0255 -.0004 -.0002 -.0012
Mn2  .26828 .03228 .95605           0.0098 0.0109 0.0125 -.0005 -.0001 -.0003
Mn3  .11177 .08627 .46820           0.0097 0.0117 0.0124  .0001 -.0002 -.0004
Mn4  .24573 .88625 .43468           0.0187 0.0137 0.0170 -.0001 -.0045  .0020
B1    .9589  .1203  .4130           0.0106 0.0091 0.0087  .0011 -.0020  .0001
B2    .8637  .0487  .1100           0.0063 0.0111 0.0105  .0009 -.0009 -.0016
OH1   .1085  .1555  .9665           0.0129 0.0092 0.0169  .0021  .0005 -.0012
OH2   .2174  .0811  .4596           0.0099 0.0123 0.0143  .0006 -.0008 -.0010
O1    .8952  .1051  .2650           0.0104 0.0086 0.0258  .0013 -.0041 -.0063
O2    .3146  .9717  .4601           0.0074 0.0134 0.0142  .0016  .0015 -.0020
O3    .0032  .0707  .4817           0.0076 0.0089 0.0150  .0007 -.0018  .0000
O4    .2038  .9437  .9416           0.0073 0.0138 0.0157  .0002  .0003  .0004
O5    .1034  .0078  .9724           0.0092 0.0098 0.0161  .0010 -.0013 -.0010
O6    .2980  .8168  .7822           0.0335 0.1147 0.0604  .0417  .0248  .0640
Mg1     .75    .25      0  .5       0.0086 0.0086 0.0331      0      0      0
Si1     .75    .25      0  .5       0.0086 0.0086 0.0331      0      0      0
Cl1     .75    .75  .7714  .2 .0423
Cl2     .75    .75  .2709  .2 .0463
Cl3     .75    .75  .5230  .2 .0367
Cl4     .75    .75  .0206  .2 .0592
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Sclarite
Download hom/sclarite.pdf
Grice J D, Dunn P J
Download am/vol74/AM74_1355.pdf
American Mineralogist 74 (1989) 1355-1359
Sclarite, a new mineral from Franklin, New Jersey, with essential octahedrally
and tetrahedrally coordinated zinc: Description and structure refinement
_database_code_amcsd 0001284
16.110 5.432 15.041 90 95.490 90 A2/a
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn1  .4097 .2546 .2796      0.0191 0.0079 0.0118 -.0002 0.0055 0.0006
Zn2  .1851 .2697 .1980      0.0185 0.0086 0.0094  .0002 0.0068 0.0011
Zn3  .0386 .2460 .3615      0.0181 0.0082 0.0066 -.0005 0.0053 0.0000
Zn4    .25 .2855     0      0.0235 0.0149 0.0059      0 0.0055      0
C    .3757 .4185 .4770       0.015  0.013  0.007 -0.003  0.006 -0.003
O1   .0740 .2491 .4933       0.031  0.014  0.005 -0.008  0.003  0.001
O2   .4759 .0945 .1752       0.023  0.007  0.009  0.000  0.005  0.000
O3   .1197 .0812 .2901       0.018  0.010  0.004 -0.001  0.005 -0.002
O4   .0675 .4341 .1445       0.021  0.009  0.004 -0.003  0.003 -0.002
O5   .2442 .4702 .1064       0.022  0.013  0.004  0.000  0.007  0.002
O6   .3457 .0704 .0314       0.033  0.026  0.010  0.013  0.005 -0.005
O7   .3518 .4306 .3924       0.021  0.014  0.005  0.000  0.003  0.001
O8   .2990 .0848 .2238       0.017  0.009  0.007 -0.001  0.005  0.002
H26   .440  .160  .126 .040
H35   .164  .060  .342 .040
H41   .070  .472  .078 .040
H57   .285  .112  .410 .040
H86   .313  .048  .162 .040
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Montesommaite
Download hom/montesommaite.pdf
Rouse R C, Dunn P J, Grice J D, Schlenker J L, Higgins J B
Download am/vol75/AM75_1415.pdf
American Mineralogist 75 (1990) 1415-1420
Montesommaite, (K,Na)9Al9Si23O64.10H2O, a new zeolite related to merlinoite and
the gismondine group
_database_code_amcsd 0001338
7.141 7.141 17.307 90 90 90 *I4_1/amd
0 -.25 .125
atom     x    y    z occ Uiso
K        0    0   .5     .025
Al       0 .463 .090 .29 .005
Si       0 .463 .090 .71 .005
O1       0  .25 .116     .015
O2   .1857 .436  7/8     .015
O3       0    0    0     .015
Wat      0  .25 .342 .25 .015
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Cianciulliite
Download hom/cianciulliite.pdf
Grice J D, Dunn P J
Download am/vol76/AM76_1711.pdf
American Mineralogist 76 (1991) 1711-1747
The crystal structure of cianciulliite, Mn(Mg,Mn)2Zn2(OH)10*2-4H2O
_database_code_amcsd 0001413
15.405 6.344 5.562 90 101.23 90 C2/m
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn       0     0     0  .0209  .0087  .0102      0  .0043      0
Mg       0 .2536    .5  .0210  .0070  .0100      0  .0053      0
Zn   .6187     0 .0705  .0200  .0105  .0112      0  .0034      0
O1   .0671     0  .371   .020   .018   .019      0   .004      0
O2   .5777     0  .385   .024   .011   .010      0   .007      0
O3   .7485     0  .166   .024   .064   .017      0   .006      0
O4   .4175 .2538 .1282   .020   .010   .013  -.003   .002  -.004
O5   .2479  .064  .315   .032   .033   .018   .001   .008   .003
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Attakolite
Download hom/attakolite.pdf
Grice J D, Dunn P J
Download am/vol77/AM77_1285.pdf
American Mineralogist 77 (1992) 1285-1291
Attakolite: New data and crystal-structure determination
_database_code_amcsd 0001542
17.188 11.477 7.322 90 113.83 90 C2/m
atom      x      y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca        0  .2592      0       .0109  .0146  .0101      0  .0063      0
Mn    .2870      0  .0488       .0054  .0116  .0125      0  .0013      0
Al1   .1329  .3670  .4964       .0071  .0058  .0071 -.0009  .0027  .0006
Al2   .1190  .1292  .7685       .0068  .0060  .0064 -.0006  .0024  .0000
Si    .0515      0  .3308       .0062  .0061  .0057      0  .0020      0
P1    .4664      0  .2349       .0061  .0071  .0070      0  .0030      0
P2    .2094  .2534  .1948       .0056  .0057  .0060 -.0001  .0025 -.0003
O1    .4068      0  .3532        .008   .012   .011      0  .0056      0
O2    .4045      0  .0169        .010   .018   .008      0  .0027      0
O3   -.0057 -.1135  .2474       .0081  .0082  .0091 -.0002  .0030 -.0003
O4    .2691  .1472  .2618       .0070  .0072  .0073  .0013  .0020 -.0005
O5    .2621  .3610  .1893       .0083  .0076  .0112 -.0006  .0041  .0009
O6    .1629  .2742  .3297       .0118  .0104  .0119 -.0006  .0084 -.0016
O7    .0948      0 -.4268        .011   .007   .009      0   .004      0
O8    .5228 -.1091  .2854       .0079  .0076  .0113  .0010  .0034 -.0001
O9    .1395  .2315 -.0145       .0078  .0096  .0074  .0006  .0018 -.0012
O11   .1258      0  .2566        .015   .020   .012      0   .009      0
O12   .1770     .5  .4372        .012   .009   .009      0   .007      0
O13   .0884  .2440  .5809       .0051  .0109  .0070 -.0019  .0004  .0015
O14   .1546      0 -.0609        .010   .007   .006   .008   .004      0
H1     .339     .5  -.321 0.03
H2     .682      0   .357 0.03
H3     .555  -.226   .510 0.03
H4     .152      0   .021 0.03
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Johninnesite
Download hom/johninnesite.pdf
Grice J D, Dunn P J
Download am/vol79/AM79_991.pdf
American Mineralogist 79 (1994) 991-995
Johninnesite: Crystal-structure determination and its relationship to other
arsenosilicates
_database_code_amcsd 0001674
10.485 11.065 9.654 107.11 81.17 111.86 P-1
atom      x      y      z  Uiso
Na    .5148  .6095  .2781 .0043
Mn1   .3833  .0444  .4424 .0022
Mn2   .6091  .9604  .2075 .0023
Mn3   .3620  .0309  .1115 .0024
Mn4   .0100  .7729  .4284 .0023
Mn5       0      0      0 .0028
Mn6   .9874  .2380  .2521 .0026
Mg1   .0137  .7609  .0853 .0024
Mg2  -.0015  .4990  .1684 .0027
Mg3       0     .5     .5 .0027
As    .8285  .9304  .3328 .0028
Si1   .2842  .2735  .0550 .0023
Si2   .2838  .2735  .3620 .0025
Si3   .7221  .4996  .3740 .0022
Si4   .7254  .4995  .0528 .0022
Si5   .7100  .2606 -.2110 .0021
Si6   .7041  .2587  .4788 .0022
O1    .8665  .0267  .2097 .0028
O2    .9073  .8161  .2867 .0034
O3    .6515  .8454  .3337 .0024
O4    .1471 -.0270  .4943 .0030
O5    .3372  .3945 -.0310 .0029
O6   -.1172  .7903  .9509 .0024
O7    .3604  .1647 -.0085 .0022
O8    .3258  .3509  .2279 .0028
O9    .3609  .1649  .3234 .0025
O10   .1177  .2121  .3777 .0028
O11   .3410  .3955  .5112 .0029
O12  -.3413 -.6453 -.5880 .0031
O13   .8881  .5522  .3678 .0023
O14  -.3351 -.5200 -.7847 .0029
O15   .8924  .5499  .0387 .0024
O16   .6625  .3556 -.0620 .0030
O17   .8742  .2937 -.2155 .0022
O18   .6171  .1037 -.2326 .0019
O19  -.3274 -.6927 -.3429 .0030
O20   .6098  .1025  .4265 .0017
O21   .8684  .2896  .4524 .0025
OH1   .1354  .9606  .1205 .0029
OH2   .0973  .4506  .2998 .0024
OH3   .8845  .2918  .1158 .0025
OH4   .5998  .0996  .0981 .0027
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Pinalite
Download hom/pinalite.pdf
Grice J D, Dunn P J
Download am/vol85/AM85_806.pdf
American Mineralogist 85 (2000) 806-809
Crystal-structure determination of pinalite
_database_code_amcsd 0002460
11.073 13.067 5.617 90 90 90 Amam
atom     x     y    z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Pb1  .4678 .3489    0  .0187  .0202  .0131  .0016      0      0
Pb2    .75 .4002  -.5  .0214  .0216  .0071      0      0      0
W      .75 .2350    0  .0164  .0190  .0068      0      0      0
O1    .632  .270 .232  .0185  .0235  .0100 -.0044 -.0015  .0022
O2     .75  .105    0  .0324  .0397  .0370      0      0      0
Cl1     .5    .5  -.5  .0141  .0474  .0428  .0061      0      0
Cl2    .75  .475    0  .0251  .0379  .0155      0      0      0
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Poudretteite
Download hom/poudretteite.pdf
Grice J D, Ercit T S, Van Velthuizen J, Dunn P J
Download cm/vol25/CM25_763.pdf
The Canadian Mineralogist 25 (1987) 763-766
Poudretteite, KNa2B3Si12O30, a new member of the osumilite group from
Mont Saint-Hilaire, Quebec, and its crystal structure
Locality: Mont Saint-Hilaire, Quebec, Canada
_database_code_amcsd 0005217
10.253 10.253 13.503 90 90 120 P6/mcc
atom     x       y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0       0    .25  .0164  .0164  .0205  .0082      0      0
Na     1/3     2/3    .25  .0105  .0105  .0235  .0052      0      0
B        0      .5    .25  .0093  .0081  .0070  .0047      0      0
Si   .06952 .33761 .11333  .0062  .0074  .0060  .0036  .0002 -.0006
O1   .0821   .3921      0  .0225  .0156  .0054  .0103      0      0
O2   .1892   .2820  .1333  .0110  .0156  .0165  .0091 -.0017 -.0033
O3   .1004   .4710  .1873  .0097  .0104  .0077  .0051  .0012 -.0029
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Samfowlerite
Download hom/samfowlerite.pdf
Rouse R C, Peacor D R, Dunn P J, Su S-C, Chi P H, Yeates H
Download cm/vol32/CM32_43.pdf
The Canadian Mineralogist 32 (1994) 43-53
Samfowlerite, a new Ca Mn Zn beryllosilicate mineral
from Franklin, New Jersey: Its characterization and crystal structure
Locality: Franklin, New Jersey, USA
_database_code_amcsd 0005361
9.068 17.992 14.586 90 104.86 90 P2_1/c
atom     x     y     z occ Biso
Ca1  .3391 .1902 .3203      .75
Ca2  .6542 .1005 .1731      .70
Ca3  .9429 .1852 .0317      .70
Ca4  .7377 .1899 .6241     1.32
Ca5  .0524 .1136 .4621      .76
Ca6  .2282 .0994 .8885      .70
Ca7  .4747 .0922 .7523      .86
Mn1  .2826 .0030 .3548      .87
Mn2      0     0     0      .90
Zn1  .3555 .2475 .0798      .65
Zn2  .6715 .0551 .4198 .38  .69
Be2  .6715 .0551 .4198 .62  .69
Be1  .9596 .2434 .7971       .7
Be2  .0376 .0514 .2157       .8
Be3  .6507 .0454 .9426       .5
Si1  .2903 .0886 .1404      .46
Si2  .1207 .1862 .6657      .56
Si3  .8730 .0936 .8392      .50
Si4  .4687 .0910 .5446      .61
Si5  .1120 .0169 .6612      .62
Si6  .7158 .2016 .3633      .73
Si7  .5374 .1889 .9532      .55
O1   .3322 .0955 .4497       .8
O2   .2689 .1827 .7539       .6
O3   .7430 .0924 .7422       .7
O4   .2521 .0182 .7523       .8
O5   .1474 .2208 .5693       .6
O6   .6414 .0838 .5299      1.2
O7   .2197 .0792 .2327       .8
O8   .9173 .1113 .1668       .8
O9   .1547 .0946 .0429       .7
O10  .0347 .0291 .3243       .6
O11  .4776 .1636 .6125       .8
O12  .8505 .0181 .4324      1.9
O13  .6737 .0174 .0476       .7
O14  .9792 .2322 .6872       .8
O15  .6610 .1971 .0529       .8
O16  .8385 .1989 .4625       .9
O17  .0924 .2017 .3526       .6
O18  .7869 .2214 .2752      1.1
O19  .4052 .0200 .1369       .7
O20  .0540 .1026 .6326      1.3
O21  .9796 .1667 .8568       .8
O22  .5833 .2356 .8680      1.0
O23  .9917 .0240 .8502       .5
O24  .3950 .1626 .1627       .8
O25  .5079 .1045 .9148       .7
O26  .6195 .1255 .3362      1.5
O27  .8090 .0844 .9351       .7
O28  .3687 .2201 .9526       .7
O29  .4615 .0203 .6150       .8
H1    .948  .145  .195      1.0
H2    .148  .229  .390      1.0
H3    .597  .009  .050      1.0
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Thorikosite
Download hom/thorikosite.pdf
Rouse R C, Dunn P J
 
Journal of Solid State Chemistry 57 (1985) 389-395
The structure of thorisokite, a naturally occurring member of the bismuth oxyhalide group
_database_code_amcsd 0013547
3.919 3.919 12.854 90 90 90 I4/mmm
atom x  y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Pb   0  0 .1475 .75  2.9   .043   .043  .0052      0      0      0
Sb   0  0 .1475 .15  2.9   .043   .043  .0052      0      0      0
As   0  0 .1475  .1  2.9   .043   .043  .0052      0      0      0
O    0 .5   .25 .75  4.4    .09    .09   .003      0      0      0
OH   0 .5   .25 .25  4.4    .09    .09   .003      0      0      0
Cl   0  0    .5      5.2    .05    .05   .014      0      0      0
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Hydroxycalcioromeite
 
Rouse R C, Dunn P J, Peacor D R, Wang L
 
Journal of Solid State Chemistry 141 (1998) 562-569
Structural studies of the natural antimonian pyrochlores I. Mixed valency,
cation site splitting, and symmetry reduction in lewisite
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil
Sample: Fd-3m refinement
_database_code_amcsd 0013952
10.277 10.277 10.277 90 90 90 *Fd3m
.125 .125 .125
atom       x     y     z   occ  Biso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CaA       .5    .5    .5   .52  .830  .0105  .0105  .0105  -.0012  -.0012  -.0012
MnA       .5    .5    .5  .035  .830  .0105  .0105  .0105  -.0012  -.0012  -.0012
NaA       .5    .5    .5  .005  .830  .0105  .0105  .0105  -.0012  -.0012  -.0012
Sb3+A' .4835 .4835 .5386 .0542  1.31  .0206  .0206  .0084  -.0117   .0004   .0004
Sb5+B      0     0     0  .495 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
TiB        0     0     0   .38 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
FeB        0     0     0  .095 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
AlB        0     0     0   .03 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
O1     .3242  .125  .125        1.04  .0148  .0124  .0124       0       0   .0074
OH2     .375  .375  .375   .91  3.30  .0418  .0418  .0418       0       0       0
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Hydroxycalcioromeite
 
Rouse R C, Dunn P J, Peacor D R, Wang L
 
Journal of Solid State Chemistry 141 (1998) 562-569
Structural studies of the natural antimonian pyrochlores I. Mixed valency,
cation site splitting, and symmetry reduction in lewisite
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil
Sample: F-43m refinement
_database_code_amcsd 0013953
10.277 10.277 10.277 90 90 90 F-43m
atom        x      y      z   occ  Biso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CaA     .8720  .8720  .8720   .52  .612  .0078  .0078  .0078  -.0007  -.0007  -.0007
MnA     .8720  .8720  .8720  .035  .612  .0078  .0078  .0078  -.0007  -.0007  -.0007
NaA     .8720  .8720  .8720  .005  .612  .0078  .0078  .0078  -.0007  -.0007  -.0007
Sb3+A'  .8918  .8918  .8415 .1083  2.30  .0378  .0378  .0120  -.0342   .0031   .0031
Sb5+B  .37522 .37522 .37522  .495 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
TiB    .37522 .37522 .37522   .38 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
FeB    .37522 .37522 .37522  .095 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
AlB    .37522 .37522 .37522   .03 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
O1a     .3046      0      0        1.55  .0152  .0219  .0219       0       0  -.0154
O1b     .4512    .25    .25         .46  .0086  .0044  .0044       0       0  -.0030
OH2a      .75    .75    .75   .91  3.33  .0422  .0422  .0422       0       0       0
OH2b        0      0      0   .91  3.04  .0391  .0391  .0391       0       0       0
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Hydroxycalcioromeite
 
Rouse R C, Dunn P J, Peacor D R, Wang L
 
Journal of Solid State Chemistry 141 (1998) 562-569
Structural studies of the natural antimonian pyrochlores I. Mixed valency,
cation site splitting, and symmetry reduction in lewisite
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil
Sample: F23 refinement
_database_code_amcsd 0013954
10.277 10.277 10.277 90 90 90 F23
atom        x      y      z   occ  Biso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CaA     .8723  .8723  .8723   .52  .640  .0081  .0081  .0081  -.0006  -.0006  -.0006
MnA     .8723  .8723  .8723  .035  .640  .0081  .0081  .0081  -.0006  -.0006  -.0006
NaA     .8723  .8723  .8723  .005  .640  .0081  .0081  .0081  -.0006  -.0006  -.0006
Sb3+A'  .8913  .8920  .8414 .1083  2.32  .0387  .0375  .0120  -.0345   .0021   .0040
Sb5+B  .37519 .37519 .37519  .495 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
TiB    .37519 .37519 .37519   .38 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
FeB    .37519 .37519 .37519  .095 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
AlB    .37519 .37519 .37519   .03 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
O1a     .3040      0      0        1.55  .0152  .0243  .0192       0       0  -.0156
O1b     .4509    .25    .25        0.48  .0092  .0029  .0059       0       0  -.0029
OH2a      .75    .75    .75   .91  3.29  .0416  .0416  .0416       0       0       0
OH2b        0      0      0   .91  3.08  .0391  .0391  .0391       0       0       0
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Ganomalite
Download hom/ganomalite.pdf
Dunn P J, Peacor D R, Valley J W, Randall C A
Download mm/vol49/MM49_579.pdf
Mineralogical Magazine 49 (1985) 579-582
Ganomalite from Franklin, New Jersey, and Jakobsberg, Sweden:
New chemical and crystallographic data
Note: structure from ICSD
_database_code_amcsd 0014481
9.85 9.85 10.13 90 90 120 P-6
atom     x     y     z Biso
Pb1  .2690 .2697 .1779  1.6
Pb2  .2628 .0096    .5  1.6
Ca1    1/3   2/3 .3382  1.0
Ca2    2/3   1/3 .3195  1.0
Ca3    1/3   2/3     0  1.8
Mn1    2/3   1/3     0  2.2
Si1  .0257 .4067 .1497  1.1
Si2  .4068 .3883    .5  .06
O1   .0762 .3079 .2571   .6
O2   .1341 .5900 .1675  1.0
O3   .8391 .3702 .1513  3.4
O4   .0737 .3776     0   .0
O5   .3516 .5028    .5   .1
O6   .5945 .4728    .5   .3
O7   .3582 .2644 .3864  1.0
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Iowaite
Download hom/iowaite.pdf
Braithwaite R S W, Dunn P J, Pritchard R G, Paar W H
Download mm/vol58/MM58_79.pdf
Mineralogical Magazine 58 (1994) 79-85
Iowaite, a re-investigation
Locality: Palabora open pit mine, Phalaborwa, Transvaal
_database_code_amcsd 0014506
3.1183 3.1183 24.113 90 90 120 R-3m
atom     x     y      z   occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg       0     0      0   .75       .0077  .0077  .0268  .0039      0      0
Fe       0     0      0   .25       .0077  .0077  .0268  .0039      0      0
O      1/3   2/3 .04206             .0166  .0166  .0191  .0058      0      0
H      1/3   2/3  .0670       .010
Cl   .2105 .7895    1/6 .0417        .245   .232   .046      0      0   .017
Wat  .2105 .7895    1/6 .0833        .245   .232   .046      0      0   .017
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Alvanite
Download hom/alvanite.pdf
Pertlik F, Dunn P J
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1990 (1990) 385-392
Crystal structure of alvanite, (Zn,Ni)Al4(VO3)2(OH)12*2H2O, the
first example of an unbranched zweier-single chain vanadate in nature
_database_code_amcsd 0014847
17.808 5.132 8.881 90 92.11 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)
Zn       0    .5    .5       .0302  .0107   .0153 -.0018  .0013 -.0013
All  .9982 .9986 .3263       .0172  .0063   .0120 -.0005  .0010 -.0021
Al2  .0019 .5009 .8398       .0193  .0065   .0130  .0037  .0016 -.0014
V    .2428 .1159 .1363       .0183  .0141   .0242 -.0006  .0002  .0009
O1   .2913 .8406 .2264       .0224  .0190   .0266 -.0006 -.0015  .0040
O2   .1703 .0081 .0340       .0188  .0219   .0265  .0032 -.0006 -.0041
O3   .2997 .2634 .0264       .0245  .0396   .0344  .0004  .0056  .0036
Ohl  .0574 .3178 .6824       .0100  .0067   .0171 -.0053 -.0006  .0012
Oh2  .4473 .3602 .9979       .0092  .0046   .0214  .0066 -.0010  .0010
Oh3  .9463 .6826 .6775       .0156  .0093   .0088  .0071  .0056  .0003
Oh4  .0576 .3892 .0056       .0184  .0176   .0136 -.0017  .0016  .0018
Oh5  .0576 .8046 .8120       .0212  .0041   .0138 -.0054 -.0076  .0047
Oh6  .9471 .1983 .8001       .0260  .0129   .0137 -.0012  .0128  .0018
Oh7  .2092 .2199 .6995       .0606  .0655   .0443  .0060 -.0055  .0068
Hl    .105  .311  .689  .02
H2    .408  .362  .997  .02
H3    .101  .311  .328  .02
H4    .087  .391  .005  .02
H5    .088  .875  .853  .02
H6    .080  .841  .162  .02
Hwl   .772  .819  .231  .02
Hw2   .786  .786  .367  .02
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Total number of retrieved datasets: 23
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