American Mineralogist Crystal Structure Database

35 matching records for this search.

Khmaralite
 
Barbier J, Grew E S, Moore P B, Su S-C
Download am/vol84/AM84_1650.pdf
American Mineralogist 84 (1999) 1650-1660
Khmaralite, a new beryllium-bearing mineral related to sapphirine:
A superstructure resulting from partial ordering of Be, Al and Si on
tetrahedral sites
_database_code_amcsd 0002331
16.115 14.371 11.254 90 90.90 90 P2_1/c
atom      x       y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1  .06767  .15950 -.05979 .04  .0062  .0047  .0051  .0002  .0007 -.0002
Al1  .06767  .15950 -.05979 .96  .0062  .0047  .0051  .0002  .0007 -.0002
Fe2  .30694  .15904 -.31654 .02  .0059  .0050  .0052  .0002  .0009  .0005
Al2  .30694  .15904 -.31654 .98  .0059  .0050  .0052  .0002  .0009  .0005
Fe3  .18813  .05663 -.18449 .07  .0060  .0038  .0064  .0000  .0013 -.0002
Al3  .18813  .05663 -.18449 .93  .0060  .0038  .0064  .0000  .0013 -.0002
Fe4  .43951  .05696 -.43855 .24  .0066  .0033  .0076  .0001  .0023  .0005
Mg4  .43951  .05696 -.43855 .76  .0066  .0033  .0076  .0001  .0023  .0005
Fe5  .07223  .36836 -.06464 .18  .0078  .0040  .0049  .0003  .0005 -.0003
Mg5  .07223  .36836 -.06464 .57  .0078  .0040  .0049  .0003  .0005 -.0003
Al5  .07223  .36836 -.06464 .25  .0078  .0040  .0049  .0003  .0005 -.0003
Fe6  .30409  .37321 -.31160 .21  .0061  .0058  .0053  .0003  .0004 -.0005
Mg6  .30409  .37321 -.31160 .79  .0061  .0058  .0053  .0003  .0004 -.0005
Fe7  .43740  .25938 -.43755 .03  .0079  .0039  .0046  .0001  .0006 -.0001
Al7  .43740  .25938 -.43755 .97  .0079  .0039  .0046  .0001  .0006 -.0001
Fe8  .43783  .24859 -.18710 .03  .0068  .0050  .0044 -.0006  .0005 -.0005
Al8  .43783  .24859 -.18710 .97  .0068  .0050  .0044 -.0006  .0005 -.0005
Fe9  .56946  .15861 -.55686 .07  .0056  .0055  .0054 -.0005  .0013 -.0011
Mg9  .56946  .15861 -.55686 .27  .0056  .0055  .0054 -.0005  .0013 -.0011
Al9  .56946  .15861 -.55686 .66  .0056  .0055  .0054 -.0005  .0013 -.0011
Fe10 .80404  .15344 -.82020 .10  .0057  .0049  .0059  .0001  .0013  .0010
Mg10 .80404  .15344 -.82020 .17  .0057  .0049  .0059  .0001  .0013  .0010
Al10 .80404  .15344 -.82020 .73  .0057  .0049  .0059  .0001  .0013  .0010
Fe11 .68715  .05624 -.68682 .15  .0056  .0039  .0073  .0000  .0018  .0000
Mg11 .68715  .05624 -.68682 .61  .0056  .0039  .0073  .0000  .0018  .0000
Al11 .68715  .05624 -.68682 .24  .0056  .0039  .0073  .0000  .0018  .0000
Fe12 .93494  .05719 -.93847 .17  .0066  .0033  .0075 -.0002  .0025  .0003
Mg12 .93494  .05719 -.93847 .83  .0066  .0033  .0075 -.0002  .0025  .0003
Fe13 .57726  .37211 -.56684 .28  .0081  .0050  .0051  .0019  .0003 -.0012
Mg13 .57726  .37211 -.56684 .72  .0081  .0050  .0051  .0019  .0003 -.0012
Fe14 .79912  .37061 -.80751 .25  .0075  .0044  .0060 -.0004 -.0008  .0008
Mg14 .79912  .37061 -.80751 .75  .0075  .0044  .0060 -.0004 -.0008  .0008
Fe15 .93696  .25841 -.93826 .04  .0077  .0042  .0043 -.0001  .0008  .0000
Al15 .93696  .25841 -.93826 .96  .0077  .0042  .0043 -.0001  .0008  .0000
Fe16 .93620  .24922 -.68757 .04  .0068  .0048  .0045 -.0005  .0004 -.0001
Al16 .93620  .24922 -.68757 .96  .0068  .0048  .0045 -.0005  .0004 -.0001
Al1  .12523  .55322  .07500 .73  .0059  .0032  .0045  .0002  .0005  .0001
Si1  .12523  .55322  .07500 .27  .0059  .0032  .0045  .0002  .0005  .0001
Al2  .37853  .55263 -.17448 .33  .0062  .0029  .0046  .0001  .0007 -.0001
Si2  .37853  .55263 -.17448 .16  .0062  .0029  .0046  .0001  .0007 -.0001
Be2  .37853  .55263 -.17448 .51  .0062  .0029  .0046  .0001  .0007 -.0001
Al3  .25517  .44937 -.05142 .04  .0062  .0033  .0041  .0001  .0001 -.0003
Si3  .25517  .44937 -.05142 .78  .0062  .0033  .0041  .0001  .0001 -.0003
Be3  .25517  .44937 -.05142 .18  .0062  .0033  .0041  .0001  .0001 -.0003
Al4  .49964  .44408 -.29784 .38  .0061  .0033  .0045 -.0010  .0002  .0004
Si4  .49964  .44408 -.29784 .59  .0061  .0033  .0045 -.0010  .0002  .0004
Be4  .49964  .44408 -.29784 .03  .0061  .0033  .0045 -.0010  .0002  .0004
Al5  .37776  .75132 -.18975 .61  .0048  .0061  .0031  .0003  .0006  .0000
Si5  .37776  .75132 -.18975 .37  .0048  .0061  .0031  .0003  .0006  .0000
Fe5  .37776  .75132 -.18975 .02  .0048  .0061  .0031  .0003  .0006  .0000
Al6  .25335  .24640 -.06537 .76  .0052  .0050  .0037 -.0006  .0006 -.0001
Si6  .25335  .24640 -.06537 .22  .0052  .0050  .0037 -.0006  .0006 -.0001
Fe6  .25335  .24640 -.06537 .02  .0052  .0050  .0037 -.0006  .0006 -.0001
Al7  .62550  .55428 -.42714 .61  .0063  .0031  .0047 -.0003 -.0003  .0005
Si7  .62550  .55428 -.42714 .39  .0063  .0031  .0047 -.0003 -.0003  .0005
Si8  .87702  .55249 -.67401 .95  .0059  .0033  .0040  .0003  .0003 -.0002
Be8  .87702  .55249 -.67401 .05  .0059  .0033  .0040  .0003  .0003 -.0002
Al9  .75273  .45194 -.54963 .30  .0061  .0034  .0051  .0001  .0007  .0000
Be9  .75273  .45194 -.54963 .70  .0061  .0034  .0051  .0001  .0007  .0000
Al10 .00003  .44167  .19962 .96  .0061  .0032  .0044 -.0002  .0004  .0000
Si10 .00003  .44167  .19962 .04  .0061  .0032  .0044 -.0002  .0004  .0000
Al11 .87801  .75577 -.68986 .85  .0054  .0045  .0039  .0002  .0005  .0003
Si11 .87801  .75577 -.68986 .12  .0054  .0045  .0039  .0002  .0005  .0003
Fe11 .87801  .75577 -.68986 .03  .0054  .0045  .0039  .0002  .0005  .0003
Al12 .75220  .25148 -.56486 .09  .0050  .0056  .0035 -.0003  .0006 -.0001
Si12 .75220  .25148 -.56486 .91  .0050  .0056  .0035 -.0003  .0006 -.0001
O1   .43926 -.25671 -.56405      .0075  .0057  .0066 -.0005  .0010 -.0005
O2   .18532 -.25032 -.31536      .0067  .0067  .0067 -.0005  .0003  .0001
O3   .06258  .05891  .05554      .0071  .0051  .0038  .0002 -.0005  .0005
O4   .30918  .05977 -.19645      .0088  .0073  .0065 -.0009  .0006  .0010
O5   .18201  .15655 -.07024      .0067  .0107  .0058  .0003  .0009  .0002
O6   .07843 -.16963 -.18107      .0069  .0039  .0043  .0001  .0004 -.0003
O7   .18993 -.04900 -.07531      .0072  .0096  .0047  .0003  .0006 -.0002
O8   .06767  .06083 -.17604      .0083  .0049  .0049 -.0005 -.0004 -.0004
O9   .44138 -.25268 -.31211      .0071  .0056  .0076 -.0002 -.0004  .0009
O10  .18724 -.25433 -.05834      .0067  .0074  .0062  .0007  .0004 -.0001
O11  .43859 -.46189 -.28915      .0087  .0058  .0073  .0010  .0017 -.0004
O12  .19011 -.46087 -.04654      .0102  .0059  .0063  .0010  .0012 -.0002
O13  .19399  .15396 -.30292      .0062  .0067  .0066  .0002  .0009 -.0004
O14  .04996 -.16834  .05750      .0061  .0043  .0036  .0003  .0007  .0002
O15  .32622 -.35101 -.18823      .0078  .0038  .0067  .0000  .0006  .0003
O16  .06357 -.34607  .06499      .0082  .0046  .0044 -.0001  .0007  .0004
O17  .43946 -.45906 -.58271      .0116  .0064  .0086  .0008 -.0009 -.0016
O18  .18583 -.46500 -.33301      .0083  .0049  .0072 -.0018  .0005 -.0005
O19  .29676 -.35167 -.43684      .0083  .0049  .0074  .0008  .0011 -.0003
O20  .06670 -.34461 -.18930      .0081  .0035  .0046 -.0003  .0009 -.0007
O21  .94132 -.25604 -.05983      .0064  .0048  .0044 -.0001 -.0001 -.0002
O22  .68156 -.25199 -.80959      .0069  .0053  .0058  .0000  .0000 -.0007
O23  .56476  .05920 -.44776      .0077  .0064  .0061  .0001 -.0006 -.0002
O24  .81161  .05192 -.70281      .0086  .0097  .0062 -.0018  .0000  .0009
O25  .68466  .16572 -.56825      .0077  .0100  .0068  .0004  .0004  .0001
O26  .57580 -.16952 -.68162      .0065  .0041  .0041 -.0001  .0006 -.0002
O27  .68734 -.05750 -.57214      .0079  .0064  .0059  .0006  .0004 -.0012
O28  .56270  .06166 -.67674      .0094  .0067  .0069  .0001  .0013 -.0002
O29  .94415 -.25161 -.81537      .0060  .0047  .0044  .0004  .0009  .0004
O30  .68465 -.25652 -.56440      .0070  .0051  .0056  .0007  .0006  .0005
O31  .93602 -.45973 -.78993      .0085  .0045  .0058  .0013  .0014  .0003
O32  .68424 -.46186 -.54871      .0094  .0079  .0073  .0019  .0020  .0008
O33  .69073  .16136 -.80738      .0108  .0107  .0062 -.0028  .0005 -.0003
O34  .54805 -.17164 -.44298      .0071  .0050  .0039  .0003  .0005  .0006
O35  .82433 -.35166 -.68688      .0063  .0033  .0065  .0002  .0005  .0003
O36  .56172 -.34792 -.43582      .0120  .0052  .0050 -.0016  .0000  .0006
O37  .93915 -.45726 -.07569      .0086  .0053  .0066 -.0008  .0012 -.0007
O38  .68573 -.46402 -.83218      .0085  .0054  .0057 -.0014  .0010 -.0006
O39  .79933 -.35256 -.93602      .0078  .0050  .0071  .0010  .0009 -.0004
O40  .56128 -.34735 -.68979      .0091  .0046  .0055  .0006  .0006 -.0005
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
TAPP-tetragonal Mg2.12Fe3.17Ge2.56O12
 
Levy D, Barbier J
Download am/vol85/AM85_1053.pdf
American Mineralogist 85 (2000) 1053-1060
(Mg,Fe).85(Mg,Fe)4(Fe,Ge)3O12: A new tetragonal phase with its comparison
with garnet
_database_code_amcsd 0002469
6.8153 6.8153 18.6690 90 90 90 I-42d
atom       x     y       z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge1       .5    .5       0     .0099  .0086  .0086  .0123      0      0      0
Ge2  -.16216   .25    .125 .78 .0110  .0147  .0075  .0106      0      0 -.0003
Fe2  -.16216   .25    .125 .22 .0110  .0147  .0075  .0106      0      0 -.0003
Mg1        0     0       0 .52 .0191  .0114  .0114  .0344      0      0      0
Fe1        0     0       0 .33 .0191  .0114  .0114  .0344      0      0      0
Mg2    .2564   .25    .125 .22 .0100  .0124  .0072  .0103      0      0 -.0016
Fe2    .2564   .25    .125 .78 .0100  .0124  .0072  .0072      0      0 -.0016
Mg3        0    .5 -.02186 .56 .0087  .0067  .0091  .0103  .0000      0      0
Fe3        0    .5 -.02186 .44 .0087  .0067  .0091  .0103  .0000      0      0
O1     .0137 .2815   .0540     .0132  .0124  .0156  .0114 -.0007  .0018  .0011
O2    -.2708 .0285   .0983     .0179  .0182  .0137  .0218 -.0038 -.0075  .0049
O3     .4500 .2836   .0464     .0163   .025  .0080  .0156  .0009  .0053  .0005
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
TAPP-tetragonal Mg1.95Ca.33Fe3.13Ge2.52O12
 
Levy D, Barbier J
Download am/vol85/AM85_1053.pdf
American Mineralogist 85 (2000) 1053-1060
(Mg,Fe).85(Mg,Fe)4(Fe,Ge)3O12: A new tetragonal phase with its comparison
with garnet
_database_code_amcsd 0002470
6.8217 6.8217 18.7818 90 90 90 I-42d
atom       x      y       z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge1       .5     .5       0     .0097  .0093  .0093  .0104      0      0      0
Ge2  -.16313   -.25    .125 .76 .0111  .0157  .0082  .0094      0      0  .0000
Fe2  -.16313   -.25    .125 .24 .0111  .0157  .0082  .0094      0      0  .0000
Ca1        0      0       0 .33 .0143  .0111  .0111  .0205      0      0      0
Mg1        0      0       0 .41 .0143  .0111  .0111  .0205      0      0      0
Fe1        0      0       0 .18 .0143  .0111  .0111  .0205      0      0      0
Mg2   .25705   -.25    .125 .24 .0103  .0132  .0083  .0093      0      0 -.0013
Fe2   .25705   -.25    .125 .76 .0103  .0132  .0083  .0093      0      0 -.0013
Mg3        0     .5 -.02129 .52 .0088  .0075  .0096  .0094  .0002      0      0
Fe3        0     .5 -.02129 .48 .0088  .0075  .0096  .0094  .0002      0      0
O1     .0138 -.2870  .05521     .0153  .0128  .0205  .0126  .0004  .0020 -.0041
O2    -.2690 -.0288   .0965     .0173  .0183  .0140  .0195  .0038  .0064  .0050
O3     .4500 -.2846   .0464     .0159  .0244  .0096  .0136 -.0004  .0056 -.0012
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
TAPP-tetragonal Mg1.76Fe3.37Y0.68Ge2.08O12
 
Levy D, Barbier J
Download am/vol85/AM85_1053.pdf
American Mineralogist 85 (2000) 1053-1060
(Mg,Fe).85(Mg,Fe)4(Fe,Ge)3O12: A new tetragonal phase with its comparison
with garnet
_database_code_amcsd 0002471
6.8290 6.8290 18.994 90 90 90 I-42d
atom       x      y       z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge1       .5     .5       0      .0118  .0124  .0124  .0104      0      0      0
Ge2   -.1654    .25    .125 .538 .0151  .0270  .0089  .0093      0      0 -.0002
Fe2   -.1654    .25    .125 .462 .0151  .0270  .0089  .0093      0      0 -.0002
Y1         0      0       0 .684 .0125  .0125  .0125  .0126      0      0      0
Mg1        0      0       0 .212 .0125  .0125  .0125  .0126      0      0      0
Fe2    .2559    .25    .125 .738 .0131  .0195  .0099  .0098      0      0 -.0019
Mg2    .2559    .25    .125 .262 .0131  .0195  .0099  .0098      0      0 -.0019
Fe3        0     .5 -.02037 .485 .0107  .0096  .0104  .0120 -.0006      0      0
Mg3        0     .5 -.02037 .515 .0107  .0096  .0104  .0120 -.0006      0      0
O1     .0116  .2896   .0555      .0149   .016   .017   .011   .000   .003   .004
O2    -.2615  .0246   .0936      .0201   .020   .019   .021  -.005  -.008   .009
O3     .4577  .2863   .0480      .0220   .037   .011   .016  -.001   .008  -.001
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
TAPP-tetragonal Mg2.35Y2.00Fe0.97Ge2.59O12
 
Levy D, Barbier J
Download am/vol85/AM85_1053.pdf
American Mineralogist 85 (2000) 1053-1060
(Mg,Fe).85(Mg,Fe)4(Fe,Ge)3O12: A new tetragonal phase with its comparison
with garnet
_database_code_amcsd 0002472
12.232 12.232 12.232 90 90 90 Ia-3d
atom       x      y       z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
GeT        0    .25     3/8 .865 .0089  .0077  .0077  .0113      0      0      0
FeT        0    .25     3/8 .135 .0089  .0077  .0077  .0113      0      0      0
YA         0    .25    .125 .667 .0110  .0122  .0122  .0086      0      0      0
MgA        0    .25    .125 .333 .0110  .0122  .0122  .0086      0      0      0
Fe         0      0       0 .284 .0118  .0118  .0118  .0118 -.0006 -.0006 -.0006
Mg         0      0       0 .675 .0118  .0118  .0118  .0118 -.0006 -.0006 -.0006
O     -.0308  .0555   .1555      .0130   .015   .014   .010  -.001   .002   .002
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Surinamite
Download hom/surinamite.pdf
Barbier J, Grew E S, Halenius E, Halenius U, Yates M G
Download am/vol87/AM87_501.pdf
American Mineralogist 87 (2002) 501-513
The role of iron and cation order in the crystal chemistry of surinamite,
(Mg,Fe)3(Al,Fe)3O[AlBeSi3O15]: A crystal structure, Mossbauer spectroscopic,
and optical spectroscopic study
_database_code_amcsd 0002765
9.915 11.368 9.617 90 109.30 90 P2/n
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Mg1  .47690 .65771 .25890 .57       .00647 .00902 .00517 -.00087 .00189  .00020
Fe1  .47690 .65771 .25890 .43       .00647 .00902 .00517 -.00087 .00189  .00020
Fe2  .50136 .37756 .26862 .23       .00525 .00683 .00629 -.00034 .00209 -.00018
Al2  .50136 .37756 .26862 .77       .00525 .00683 .00629 -.00034 .00209 -.00018
Fe3  .50233 .11433 .25462 .12        .0055  .0071 .00549  .00005 .00173  .00019
Al3  .50233 .11433 .25462 .88        .0055  .0071 .00549  .00005 .00173  .00019
Mg4     .25 .25304    .25 .91        .0054  .0078  .0065       0  .0027       0
Fe4     .25 .25304    .25 .09        .0054  .0078  .0065       0  .0027       0
Mg5     .25 .96605    .25 .89        .0050  .0086  .0057       0  .0016       0
Fe5     .25 .96605    .25 .11        .0050  .0086  .0057       0  .0016       0
Fe6     .75 .51185    .25 .03        .0051  .0072  .0051       0  .0006       0
Al6     .75 .51185    .25 .97        .0051  .0072  .0051       0  .0006       0
Mg7     .75 .25557    .25 .72        .0053  .0067  .0081       0  .0031       0
Fe7     .75 .25557    .25 .28        .0053  .0067  .0081       0  .0031       0
Mg8     .75 .97415    .25 .88        .0050  .0079  .0059       0  .0016       0
Fe8     .75 .97415    .25 .12        .0050  .0079  .0059       0  .0016       0
Fe9       0     .5     .5 .06        .0057  .0074  .0042   .0001  .0007  -.0004
Al9       0     .5     .5 .94        .0057  .0074  .0042   .0001  .0007  -.0004
Be1   .3237 .75235 .45699 .97        .0034  .0064  .0044   .0002  .0005   .0007
Si1   .3237 .75235 .45699 .03        .0034  .0064  .0044   .0002  .0005   .0007
Si2  .07701 .88375 .44837           .00431 .00617 .00316 -.00002 .00093  .00009
Al3  .30667 .50194 .43710 .03       .00460 .00664 .00332 -.00015 .00092 -.00018
Si3  .30667 .50194 .43710 .97       .00460 .00664 .00332 -.00015 .00092 -.00018
Si4  .56921 .87998 .44768           .00435 .00618 .00304  .00024 .00087  .00007
Be5  .83025 .74469 .45266 .03        .0045  .0053 .00331  .00020 .00105 -.00005
Al5  .83025 .74469 .45266 .97        .0045  .0053 .00331  .00020 .00105 -.00005
O1   .11660 .99888 .37094            .0058  .0078  .0058  -.0001  .0023   .0008
O2   .61422 .99433 .37211            .0061  .0071  .0060   .0000  .0024  -.0012
O3   .87653 .11306 .37006            .0056  .0082  .0038  -.0002  .0010  -.0004
O4   .37590 .11535 .37102            .0057  .0083  .0039   .0002  .0012   .0000
O5   .90338 .86363 .38764            .0055  .0074  .0059   .0001  .0013   .0013
O6   .39921 .85516 .38787            .0047  .0089  .0058   .0006  .0006  -.0011
O7   .61033 .24682 .36261            .0056  .0096  .0045   .0007  .0013   .0000
O8   .64468 .76550 .39776            .0059  .0081  .0071   .0003  .0029   .0000
O9   .10797 .25107 .35475     .0062
O10  .14979 .76909 .40325     .0070
O11  .35862 .62618 .39168     .0070
O12  .37004 .39300 .36835            .0067  .0085  .0062  -.0002  .0011   .0008
O13  .88128 .61979 .37268            .0058  .0067  .0055   .0003  .0010  -.0005
O14  .88404 .40002 .35400            .0060  .0069  .0049   .0002  .0013   .0003
O15  .63220 .50604 .37974            .0069  .0106  .0040   .0003  .0018   .0002
O16  .12766 .49863 .38238            .0056  .0092  .0056  -.0006  .0020  -.0005
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Makarochkinite
 
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P,
Halenius U, Shearer C K
Download am/vol90/AM90_1402.pdf
American Mineralogist 90 (2005) 1402-1412
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
Urals), Russia
Sample: 400shch6
_database_code_amcsd 0003889
10.355 10.751 8.873 105.757 96.227 124.861 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)
Fe1       0      0     .5 .90 .00963  .0082  .0093  .0112  .0059  .0017  .0039
Mg1       0      0     .5 .10 .00963  .0082  .0093  .0112  .0059  .0017  .0039
Fe2       0     .5      0 .98 .00993  .0068  .0113  .0094  .0053  .0026  .0029
Mg2       0     .5      0 .02 .00993  .0068  .0113  .0094  .0053  .0026  .0029
Fe3  .32185 .85956 .17419 .97 .00987  .0074  .0120  .0099  .0062 .00283 .00416
Mg3  .32185 .85956 .17419 .03 .00987  .0074  .0120  .0099  .0062 .00283 .00416
Fe4  .76906 .82165 .14405 .94 .01011  .0080  .0106  .0122  .0060 .00316 .00498
Mg4  .76906 .82165 .14405 .06 .01011  .0080  .0106  .0122  .0060 .00316 .00498
Fe5  .09463 .94086 .06167 .91 .01050  .0082  .0125  .0105  .0068 .00323 .00386
Mg5  .09463 .94086 .06167 .09 .01050  .0082  .0125  .0105  .0068 .00323 .00386
Fe6  .59478 .94047 .06207 .99 .01006  .0084  .0110  .0113  .0060 .00309 .00573
Mg6  .59478 .94047 .06207 .01 .01006  .0084  .0110  .0113  .0060 .00309 .00573
Ti7  .99574 .73849 .26030 .59 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Fe7  .99574 .73849 .26030 .37 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Nb7  .99574 .73849 .26030 .04 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Ta7  .99574 .73849 .26030 .01 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Ca8  .21711 .63177 .39355 .79 .01407  .0133  .0134  .0120  .0078  .0034  .0056
Na8  .21711 .63177 .39355 .16 .01407  .0133  .0134  .0120  .0078  .0034  .0056
Mn8  .21711 .63177 .39355 .05 .01407  .0133  .0134  .0120  .0078  .0034  .0056
Ca9  .65223 .60171 .37792 .90 .01519  .0133  .0126  .0138  .0024  .0068  .0033
Na9  .65223 .60171 .37792 .05 .01519  .0133  .0126  .0138  .0024  .0068  .0033
Mn9  .65223 .60171 .37792 .05 .01519  .0133  .0126  .0138  .0024  .0068  .0033
Si1  .46973 .23651 .33263 .56  .0079  .0068  .0079  .0089  .0046  .0034  .0032
Be1  .46973 .23651 .33263 .44  .0079  .0068  .0079  .0089  .0046  .0034  .0032
Si2  .98320 .23624 .34353     .00745  .0065  .0085  .0077  .0050  .0024  .0033
Si3  .78616 .34290 .24127 .39 .00713  .0059  .0074  .0080  .0044  .0022  .0027
Al3  .78616 .34290 .24127 .54 .00713  .0059  .0074  .0080  .0044  .0022  .0027
Fe3  .78616 .34290 .24127 .07 .00713  .0059  .0074  .0080  .0044  .0022  .0027
Si4  .27293 .33670 .22690 .54  .0084  .0071  .0086  .0084  .0045  .0029  .0034
Be4  .27293 .33670 .22690 .46  .0084  .0071  .0086  .0084  .0045  .0029  .0034
Si5  .64411 .94272 .44502     .00663  .0052  .0070  .0067  .0038  .0015  .0022
Si6  .35661 .55818 .05087     .00691  .0055  .0079  .0078  .0046  .0029  .0030
O1    .3489  .0651  .1645      .0111  .0111  .0093  .0094  .0053  .0033  .0026
O2    .8572  .0657  .1731      .0113  .0114  .0115  .0113  .0085  .0027  .0027
O3    .5551  .9552  .2946      .0114  .0118  .0138  .0105  .0089  .0040  .0053
O4    .0177  .9343  .2666      .0157  .0150  .0151  .0126  .0110 -.0019 -.0008
O5    .2420  .8752  .3942      .0101  .0108  .0081  .0097  .0061  .0014  .0020
O6    .7500  .8782  .3901      .0111  .0095  .0113  .0118  .0069  .0038  .0025
O7    .4943  .1961  .4954      .0092  .0069  .0101  .0114  .0053  .0035  .0061
O8    .9549  .7803  .4885      .0114  .0092  .0123  .0111  .0057  .0039  .0052
O9    .8909  .3199  .3794      .0113  .0138  .0144  .0101  .0107  .0050  .0058
O10   .3965  .3384  .3605      .0088  .0092  .0107  .0091  .0080  .0031  .0035
O11   .6583  .1697  .0667      .0116  .0112  .0132  .0150  .0089  .0064  .0081
O12   .1485  .1643  .0622      .0131  .0125  .0121  .0089  .0065  .0024  .0005
O13   .5274  .7101  .0391      .0113  .0087  .0099  .0128  .0045  .0039  .0049
O14   .0673  .7349  .0647      .0147  .0096  .0139  .0164  .0068  .0034  .0023
O15   .2459  .6133  .1161      .0102  .0074  .0110  .0101  .0056  .0026  .0026
O16   .7473  .6020  .1320      .0105  .0085  .0106  .0082  .0050  .0012  .0019
O17   .3986  .4975  .1867      .0095  .0074  .0109  .0108  .0049  .0039  .0066
O18   .9424  .5142  .2259      .0127  .0149  .0137  .0119  .0107  .0040  .0045
O19   .1601  .3710  .3186      .0114  .0100  .0091  .0144  .0053  .0068  .0045
O20   .6663  .3688  .3374      .0103  .0079  .0103  .0120  .0053  .0052  .0045
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Makarochkinite
 
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P,
Halenius U, Shearer C K
Download am/vol90/AM90_1402.pdf
American Mineralogist 90 (2005) 1402-1412
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
Urals), Russia
Sample: 3319
_database_code_amcsd 0003890
10.373 10.768 8.878 105.794 96.183 124.934 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)
Fe1       0      0     .5 .89 .00964  .0081  .0076  .0115  .0041  .0021  .0044
Mg1       0      0     .5 .11 .00964  .0081  .0076  .0115  .0041  .0021  .0044
Fe2       0     .5      0 .96 .00992  .0068  .0096  .0104  .0036 .00305  .0044
Mg2       0     .5      0 .04 .00992  .0068  .0096  .0104  .0036 .00305  .0044
Fe3  .32172 .85979 .17426 .96 .01006 .00794 .01033 .01047 .00471 .00325 .00494
Fe3  .32172 .85979 .17426 .04 .01006 .00794 .01033 .01047 .00471 .00325 .00494
Fe4  .76926 .82159 .14378 .92 .01004 .00797 .00939 .01267 .00487 .00349 .00583
Mg4  .76926 .82159 .14378 .08 .01004 .00797 .00939 .01267 .00487 .00349 .00583
Fe5  .09434 .94053 .06216 .95 .01021 .00810 .01058 .01051 .00509 .00302 .00452
Mg5  .09434 .94053 .06216 .05 .01021 .00810 .01058 .01051 .00509 .00302 .00452
Fe6  .59459 .94022 .06189 .98 .01007 .00847 .00907 .01225 .00450 .00333 .00642
Mg6  .59459 .94022 .06189 .02 .01007 .00847 .00907 .01225 .00450 .00333 .00642
Ti7  .99563 .73815 .26092 .54 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Fe7  .99563 .73815 .26092 .32 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Nb7  .99563 .73815 .26092 .07 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Al7  .99563 .73815 .26092 .05 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Sn7  .99563 .73815 .26092 .02 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Ca8  .21745 .63164 .39374 .89 .01473  .0145  .0129  .0142  .0069  .0037  .0070
Na8  .21745 .63164 .39374 .11 .01473  .0145  .0129  .0142  .0069  .0037  .0070
Ca9  .65186 .60110 .37816 .88 .01587  .0117  .0092  .0125 -.0005  .0065  .0031
Na9  .65186 .60110 .37816 .08 .01587  .0117  .0092  .0125 -.0005  .0065  .0031
Mn9  .65186 .60110 .37816 .04 .01587  .0117  .0092  .0125 -.0005  .0065  .0031
Si1  .46915 .23656 .33224 .52  .0077  .0078  .0064  .0084  .0039  .0031  .0037
Be1  .46915 .23656 .33224 .48  .0077  .0078  .0064  .0084  .0039  .0031  .0037
Si2  .98342 .23624 .34327     .00798  .0072  .0072  .0088  .0040  .0024  .0039
Si3  .78594 .34268 .24096 .52 .00763  .0063  .0069  .0088  .0034  .0022  .0042
Al3  .78594 .34268 .24096 .43 .00763  .0063  .0069  .0088  .0034  .0022  .0042
Fe3  .78594 .34268 .24096 .05 .00763  .0063  .0069  .0088  .0034  .0022  .0042
Si4  .27314 .33656 .22716 .48  .0072  .0060  .0055  .0082  .0024  .0022  .0033
Be4  .27314 .33656 .22716 .52  .0072  .0060  .0055  .0082  .0024  .0022  .0033
Si5  .64385 .94276 .44551     .00712  .0060  .0059  .0078  .0028  .0015  .0032
Si6  .35649 .55775 .05069     .00738  .0054  .0062  .0089  .0025  .0025  .0039
O1    .3496  .0660  .1648      .0115  .0123  .0080  .0107  .0051  .0032  .0027
O2    .8568  .0657  .1730      .0117  .0110  .0116  .0108  .0071  .0021  .0029
O3    .5541  .9545  .2938      .0114  .0107  .0121  .0121  .0072  .0035  .0058
O4    .0177  .9346  .2673      .0157  .0158  .0162  .0144  .0120  .0000  .0024
O5    .2429  .8751  .3934      .0106  .0091  .0075  .0100  .0035  .0011  .0022
O6    .7501  .8781  .3897      .0110  .0098  .0103  .0118  .0060  .0040  .0037
O7    .4940  .1965  .4950      .0110  .0101  .0106  .0110  .0046  .0044  .0070
O8    .9549  .7807  .4889      .0111  .0107  .0116  .0133  .0071  .0052  .0073
O9    .8901  .3190  .3794      .0115  .0134  .0126  .0112  .0091  .0044  .0060
O10   .3964  .3381  .3608      .0099  .0091  .0090  .0104  .0055  .0015  .0038
O11   .6582  .1696  .0663      .0113  .0095  .0098  .0167  .0062  .0061  .0069
O12   .1488  .1650  .0630      .0116  .0103  .0089  .0104  .0044  .0028  .0016
O13   .5271  .7102  .0398      .0112  .0084  .0102  .0147  .0049  .0055  .0066
O14   .0673  .7342  .0643      .0145  .0096  .0118  .0164  .0055  .0042  .0015
O15   .2461  .6127  .1163      .0101  .0082  .0113  .0106  .0062  .0030  .0038
O16   .7463  .6020  .1328      .0110  .0073  .0089  .0108  .0027  .0018  .0030
O17   .3986  .4970  .1866      .0102  .0087  .0086  .0118  .0039  .0033  .0064
O18   .9424  .5136  .2242      .0139  .0152  .0146  .0139  .0098  .0049  .0074
O19   .1602  .3715  .3187      .0116  .0094  .0090  .0159  .0043  .0074  .0068
O20   .6661  .3697  .3371      .0102  .0091  .0081  .0110  .0039  .0032  .0047
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hogtuvaite
Download hom/hogtuvaite.pdf
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P,
Halenius U, Shearer C K
Download am/vol90/AM90_1402.pdf
American Mineralogist 90 (2005) 1402-1412
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
Urals), Russia
Sample: N86
_database_code_amcsd 0003891
10.322 10.729 8.8624 105.802 96.185 124.758 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)
Fe1       0      0     .5 .96  .0093  .0060  .0050  .0127  .0019  .0020  .0028
Mg1       0      0     .5 .04  .0093  .0060  .0050  .0127  .0019  .0020  .0028
Fe2       0     .5      0 .98  .0091  .0054  .0079  .0097  .0022  .0037  .0025
Mg2       0     .5      0 .02  .0091  .0054  .0079  .0097  .0022  .0037  .0025
Fe3  .32158 .86003 .17413      .0092  .0066  .0090  .0103  .0039  .0031  .0042
Fe4  .77030 .82192 .14404 .97  .0093  .0073  .0071  .0124  .0036  .0031  .0046
Mg4  .77030 .82192 .14404 .03  .0093  .0073  .0071  .0124  .0036  .0031  .0046
Fe5  .09624 .94393 .06329 .94 .00963  .0056  .0103  .0123  .0032  .0050  .0074
Mg5  .09624 .94393 .06329 .06 .00963  .0056  .0103  .0123  .0032  .0050  .0074
Fe6  .59480 .94021 .06198     .00915  .0062  .0062  .0122  .0019  .0034  .0050
Ti7  .99496 .73673 .26250 .24 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Fe7  .99496 .73673 .26250 .70 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Al7  .99496 .73673 .26250 .03 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Sn7  .99496 .73673 .26250 .03 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Ca8  .21814 .63211 .39465 .73  .0125  .0123  .0097  .0124  .0050  .0036  .0052
Na8  .21814 .63211 .39465 .27  .0125  .0123  .0097  .0124  .0050  .0036  .0052
Ca9  .65129 .60064 .37812 .98  .0152  .0108  .0085  .0117 -.0013  .0060  .0028
Na9  .65129 .60064 .37812 .02  .0152  .0108  .0085  .0117 -.0013  .0060  .0028
Si1   .4691  .2375  .3324 .50  .0065  .0060  .0051  .0074  .0026  .0026  .0034
Be1   .4691  .2375  .3324 .50  .0065  .0060  .0051  .0074  .0026  .0026  .0034
Si2   .9826  .2356  .3424 .90  .0054  .0046  .0050  .0069  .0025  .0029  .0036
Be2   .9826  .2356  .3424 .05  .0054  .0046  .0050  .0069  .0025  .0029  .0036
Al2   .9826  .2356  .3424 .05  .0054  .0046  .0050  .0069  .0025  .0029  .0036
Si3   .7860  .3426  .2417 .67  .0056  .0032  .0031  .0082  .0010  .0019  .0021
Al3   .7860  .3426  .2417 .30  .0056  .0032  .0031  .0082  .0010  .0019  .0021
Fe3   .7860  .3426  .2417 .03  .0056  .0032  .0031  .0082  .0010  .0019  .0021
Si4   .2728  .3363  .2265 .49  .0064  .0061  .0055  .0085  .0033  .0047  .0039
Be4   .2728  .3363  .2265 .51  .0064  .0061  .0055  .0085  .0033  .0047  .0039
Si5  .64348 .94276 .44604      .0058  .0052  .0048  .0060  .0024  .0018  .0025
Si6  .35714 .55803 .05037      .0059  .0042  .0035  .0085  .0013  .0038  .0029
O1    .3507  .0659  .1652      .0101   .012   .008   .005   .003  .0019  .0019
O2    .8556  .0639  .1731      .0105   .010   .008   .007   .005  .0004  .0010
O3    .5543  .9540  .2947      .0102   .011   .009   .008   .005  .0021  .0044
O4    .0159  .9350  .2697      .0125   .014   .012   .011   .010  .0025  .0025
O5    .2428  .8751  .3929      .0081   .009   .005   .006   .003 -.0003  .0019
O6    .7508  .8792  .3898      .0085   .007   .007   .014   .004  .0049  .0054
O7    .4940  .1969  .4955      .0082   .006   .008  .0076  .0021  .0036  .0039
O8    .9539  .7803  .4896      .0091   .012   .008   .011   .006  .0060  .0082
O9    .8894  .3180  .3798      .0105   .013   .012   .011   .008  .0081  .0077
O10   .3956  .3377  .3609      .0090   .012   .012   .011   .009  .0078  .0090
O11   .6567  .1694  .0659      .0116   .009   .010   .017   .005   .009  .0066
O12   .1489  .1651  .0607      .0105   .010   .010   .011   .006  .0037  .0026
O13   .5283  .7108  .0407      .0083   .006   .008   .011  .0032  .0050  .0061
O14   .0673  .7330  .0632      .0125   .007   .012   .012   .004  .0041  .0024
O15   .2442  .6124  .1137      .0110   .010   .012   .012   .007  .0039  .0067
O16   .7443  .6010  .1322      .0090   .006   .008   .011   .003  .0043  .0051
O17   .3984  .4976  .1872      .0090   .005   .012   .012  .0053  .0044  .0090
O18   .9423  .5129  .2229      .0128   .008   .011   .015   .006 -.0007  .0030
O19   .1578  .3693  .3167      .0096   .012   .005   .015   .006  .0085  .0049
O20   .6661  .3698  .3365      .0101   .005   .006   .013  .0014  .0026  .0031
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Welshite
Download hom/welshite.pdf
Grew E S, Barbier J, Britten J, Halenius U, Shearer C K
Download am/vol92/AM92_80.pdf
American Mineralogist 92 (2007) 80-90
The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite-
sapphirine-surinamite group mineral
_database_code_amcsd 0004268
10.394 10.777 8.896 105.953 96.294 124.948 P1
atom        x       y       z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaM8A -.18235 -.60723 -.40103     .01295  .0116  .0153  .0133  .0092  .0029  .0061
MgM7A  -.9834  -.7343  -.2664      .0090  .0097  .0094  .0079  .0058  .0043  .0037
SbM7   .00111  .73408  .26722     .00660 .00631 .00714 .00669 .00446 .00241 .00267
MgM1   .00014  .00010  .50002 .87  .0077  .0083  .0082  .0058  .0054  .0014  .0017
MnM1   .00014  .00010  .50002 .13  .0077  .0083  .0082  .0058  .0054  .0014  .0017
MgM2   .01798  .50023  .99824 .92  .0073  .0077  .0054  .0059  .0038  .0016  .0006
MnM2   .01798  .50023  .99824 .08  .0073  .0077  .0054  .0059  .0038  .0016  .0006
MgM3    .3239   .8482   .1761 .95  .0078  .0074  .0085  .0080  .0047  .0034  .0048
MnM3    .3239   .8482   .1761 .05  .0078  .0074  .0085  .0080  .0047  .0034  .0048
MgM4    .7795   .8236   .1511 .94  .0082  .0095  .0091  .0083  .0065  .0037  .0047
MnM4    .7795   .8236   .1511 .06  .0082  .0095  .0091  .0083  .0065  .0037  .0047
MgM5   .10217  .93896   .0591 .66  .0080  .0068  .0089  .0103  .0048  .0037  .0064
MnM5   .10217  .93896   .0591 .34  .0080  .0068  .0089  .0103  .0048  .0037  .0064
MgM6   .60094  .93429  .06176 .64  .0085  .0076  .0112  .0097  .0064  .0041  .0067
MnM6   .60094  .93429  .06176 .36  .0085  .0076  .0112  .0097  .0064  .0041  .0067
CaM8   .21764  .61485  .39909 .89 .01173  .0128  .0112  .0114  .0081  .0019  .0046
MnM8   .21764  .61485  .39909 .11 .01173  .0128  .0112  .0114  .0081  .0019  .0046
CaM9   .65965  .60580  .38813 .97 .01094  .0090  .0106  .0099  .0043  .0039  .0044
MnM9   .65965  .60580  .38813 .03 .01094  .0090  .0106  .0099  .0043  .0039  .0044
SbM3A -.30241 -.85907 -.16766     .00697 .00568 .00645 .00894 .00378 .00267 .00341
SbM4A -.77663 -.83350 -.14338     .00631 .00595 .00769 .00564 .00450 .00204 .00265
MgM5A  -.0876  -.9431  -.0495 .91  .0073  .0051  .0077  .0076  .0040  .0012  .0021
MnM5A  -.0876  -.9431  -.0495 .09  .0073  .0051  .0077  .0076  .0040  .0012  .0021
MgM6A  -.5963  -.9576  -.0515 .98  .0078  .0078  .0087  .0088  .0062  .0034  .0033
MnM6A  -.5963  -.9576  -.0515 .02  .0078  .0078  .0087  .0088  .0062  .0034  .0033
CaM9A -.65242 -.59444 -.39025 .92 .01082  .0095  .0096  .0125  .0053  .0045  .0050
MnM9A -.65242 -.59444 -.39025 .08 .01082  .0095  .0096  .0125  .0053  .0045  .0050
SiT1   .48339  .23642  .33405      .0069  .0064  .0062  .0057  .0035  .0002  .0015
BeT4    .2828   .3376   .2293      .0096   .010   .014   .009   .008   .006   .007
AlT6A -.35486 -.56862 -.05331 .56 .00665  .0056  .0061  .0066  .0035  .0013  .0015
FeT6A -.35486 -.56862 -.05331 .44 .00665  .0056  .0061  .0066  .0035  .0013  .0015
SiT2   .99016  .23313  .34155 .99  .0069  .0068  .0067  .0060  .0040  .0015  .0020
AsT2   .99016  .23313  .34155 .01  .0069  .0068  .0067  .0060  .0040  .0015  .0020
BeT3    .7950   .3404   .2365 .52  .0069  .0059  .0090  .0049  .0043  .0020  .0026
AlT3    .7950   .3404   .2365 .48  .0069  .0059  .0090  .0049  .0043  .0020  .0026
FeT5   .36557  .05528  .56726 .52 .00721  .0075  .0074  .0059  .0048  .0011  .0020
AlT5   .36557  .05528  .56726 .48 .00721  .0075  .0074  .0059  .0048  .0011  .0020
SiT6   .37304  .55842  .06359 .87  .0071  .0058  .0068  .0076  .0039  .0018  .0020
AsT6   .37304  .55842  .06359 .13  .0071  .0058  .0068  .0076  .0039  .0018  .0020
BeT1A  -.4676  -.2339  -.3343      .0094   .009   .007   .008   .005   .000  -.001
BeT2A  -.9712  -.2348  -.3445 .81  .0081  .0090  .0077  .0082  .0056  .0022  .0035
AlT2A  -.9712  -.2348  -.3445 .19  .0081  .0090  .0077  .0082  .0056  .0022  .0035
SiT3A -.77682 -.34095 -.23952 .97  .0065  .0054  .0059  .0062  .0027  .0020  .0022
AsT3A -.77682 -.34095 -.23952 .03  .0065  .0054  .0059  .0062  .0027  .0020  .0022
SiT4A -.26661 -.33449 -.23107      .0066  .0063  .0066  .0052  .0039  .0008  .0013
SiT5A -.35996 -.06611 -.55804 .90  .0065  .0062  .0067  .0051  .0037  .0019  .0015
AsT5A -.35996 -.06611 -.55804 .10  .0065  .0062  .0067  .0051  .0037  .0019  .0015
O1      .3618   .0612   .1699      .0091   .011   .008  .0057  .0054  .0016  .0013
O2      .8612   .0605   .1731      .0095  .0110  .0065   .010  .0055  .0026  .0030
O3      .4636   .0339   .7300      .0102  .0066   .015  .0083  .0070  .0022  .0044
O4      .0301   .9339   .2757      .0101  .0089  .0096  .0119  .0061  .0017  .0047
O5      .2407   .8526   .3857      .0113  .0078   .014   .013  .0068  .0024  .0087
O6      .2580   .1417   .6367      .0100  .0082  .0109  .0082  .0045  .0034  .0041
O7      .5172   .2062   .4980      .0097  .0092  .0106  .0083  .0056  .0020  .0048
O8      .0439   .2141   .5085      .0081  .0111  .0097  .0058  .0079  .0026  .0030
O9      .9049   .3221   .3745      .0116  .0128  .0153  .0114  .0104  .0050  .0070
O10     .4069   .3331   .3630      .0092  .0079  .0091  .0097  .0048  .0027  .0043
O11     .6581   .1668   .0517      .0086  .0093  .0096  .0076  .0064  .0026  .0032
O12     .1638   .1696   .0586      .0087   .011  .0067   .007  .0054  .0035  .0013
O13     .5365   .7056   .0402      .0103  .0063   .013  .0110  .0050  .0040  .0061
O14     .0667   .7249   .0682      .0093  .0090  .0111  .0075  .0064  .0024  .0034
O15     .2569   .6081   .1191      .0091  .0067  .0081  .0114  .0047  .0024  .0028
O16     .2671   .3859   .8788      .0073  .0119  .0061  .0069  .0069  .0043  .0028
O17     .4164   .5003   .1979      .0101  .0068  .0070  .0134  .0021  .0033  .0057
O18     .9533   .5177   .2203      .0101   .013   .010  .0097  .0076  .0053  .0041
O19     .1691   .3623   .3216      .0089  .0088  .0083  .0080  .0051  .0039  .0014
O20     .6726   .3664   .3304      .0102  .0063  .0084  .0115  .0030  .0029  .0030
O1A    -.3417  -.0605  -.1673      .0076   .012  .0056  .0062  .0068  .0026  .0011
O2A    -.8352  -.0506  -.1703      .0075  .0093  .0074  .0045  .0061 -.0014  .0002
O3A    -.4387  -.0444  -.7067      .0098  .0084  .0083  .0088  .0038  .0011  .0030
O4A    -.0053  -.9366  -.2632      .0069  .0060  .0063  .0054  .0035  .0010  .0002
O5A    -.2484  -.8808  -.3866      .0076  .0060  .0061  .0045  .0012  .0022  .0006
O6A    -.2471  -.1215  -.6078      .0098  .0098  .0113  .0082  .0071  .0023  .0029
O7A    -.4966  -.2005  -.4982      .0096  .0113  .0092  .0074  .0057  .0031  .0043
O8A    -.0347  -.2186  -.5181      .0079  .0086  .0107  .0097  .0065  .0068  .0082
O9A    -.8815  -.3205  -.3687      .0089  .0119  .0101  .0085  .0091  .0026  .0034
O10A   -.3884  -.3307  -.3585      .0089  .0105  .0093  .0069  .0069  .0009  .0024
O11A   -.6539  -.1761  -.0614      .0080  .0053  .0080  .0061  .0027  .0016  .0010
O12A   -.1480  -.1676  -.0594      .0084  .0088  .0086  .0051  .0053  .0014  .0007
O13A   -.5462  -.7333  -.0370      .0101   .010   .009   .011  .0056  .0037  .0052
O14A   -.0660  -.7377  -.0643      .0085  .0074  .0088  .0093  .0052  .0025  .0036
O15A   -.2401  -.6382  -.1385      .0100  .0092  .0066   .012  .0036  .0043  .0039
O16A   -.2402  -.3891  -.8514      .0092  .0060   .011  .0087  .0058 -.0002  .0021
O17A   -.3965  -.4984  -.1994      .0102  .0096  .0105  .0084  .0051  .0036  .0041
O18A   -.9233  -.5077  -.2175      .0077  .0068  .0075  .0070  .0031  .0033  .0039
O19A   -.1537  -.3627  -.3220      .0110  .0082  .0099  .0138  .0057  .0039  .0036
O20A   -.6617  -.3690  -.3310      .0075  .0082  .0055  .0075  .0039  .0033  .0018
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Sr2B5O9OH.H2O
 
Barbier J, Park H
Download cm/vol39/CM39_129.pdf
The Canadian Mineralogist 39 (2001) 129-135
Sr2B5O9OH.H2O, a synthetic borate related to hilgardite
_database_code_amcsd 0005706
10.2571 8.0487 6.4043 90 127.860 90 C2
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr   .20462 .04088 .91489 .00867 .00930 .00911 .00679 -.0025 .00453 -.0014
B1    .5739  .3260  .2538  .0061  .0066  .0069  .0044  .0007  .0031  .0002
B2       .5  .1593     .5  .0063   .007   .005   .007      0   .004      0
B3    .2677  .0730  .5085  .0061  .0080  .0035  .0055 -.0013  .0036 -.0004
O1    .6439  .0518  .5850  .0073  .0085  .0060  .0073  .0026  .0049  .0010
O2    .1464  .9662  .4529  .0085  .0085  .0087  .0085 -.0030  .0053 -.0027
O3    .5536  .2515  .7371  .0067  .0059  .0082  .0046  .0011  .0026 -.0007
O4       .5  .4043      0  .0068  .0087  .0048  .0051      0  .0033      0
O5    .2997  .2020  .6758  .0088  .0093  .0096  .0087 -.0028  .0062 -.0034
O6    .4329  .8154  .1089  .0150  .0111  .0147  .0150 -.0006  .0059  .0000
H      .526   .821   .289   .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)
 
Na.7K.3GaSiO4
 
Barbier J, Liu B, Weber J
 
European Journal of Mineralogy 5 (1993) 297-305
Crystal chemistry of the (Na,K)GaSiO4 system
Note: kalsilite structure
_database_code_amcsd 0006479
8.8169 8.8169 8.3873 90 90 120 P6_3
atom    x     y    z occ Biso
NaM1    0     0  .75  .3  2.7
KM1     0     0  .75  .7  2.7
NaM2  2/3   1/3 .791      4.7
NaM3  1/3   2/3 .728  .8  2.8
KM3   1/3   2/3 .728  .2  2.8
GaT1 .683  .657 .547 .95  2.9
SiT1 .683  .657 .547 .05  2.9
GaT2 .655 -.022 .434 .05  2.9
SiT2 .655 -.022 .434 .95  2.9
O1   .744  .878 .525      3.2
O2   .471  .918 .524      3.2
O3   .777  .190 .433      3.2
O4   .727  .636 .744      5.3
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Reppiaite
Download hom/reppiaite.pdf
Barbier J
 
European Journal of Mineralogy 8 (1996) 77-84
Crystal structure of Ni5(AsO4)2(OH)4 and its comparison to other
M5(XO4)2(OH)4 compounds
_database_code_amcsd 0006613
9.291 9.008 5.149 90 98.70 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)
Ni1      .5 .31952       0 .00603 .00710 .00766 .00447       0  .00012       0
Ni2      .5 .15535      .5 .00584 .00674 .00701 .00516       0  .00094       0
Ni3       0      0      .5 .00623 .00830 .00625 .00534       0  .00048       0
As   .68716      0  .05532 .00465 .00422 .00702 .00393       0  .00012       0
O1    .3690  .1521   .1252  .0078 .00874 .00834 .00728 -.00133  .00016 -.00222
O2    .8736      0   .1139  .0067 .00470 .00994 .00627       0 -.00079       0
O3    .6305      0   .3532  .0070 .00680 .00898 .00701       0  .00223       0
OH4   .3957  .3272  -.3628  .0064 .00690 .00736 .00625 -.00027  .00050  .00080
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Sapphirine
Download hom/sapphirine.pdf
Barbier J
 
European Journal of Mineralogy 10 (1998) 1283-1293
Crystal structures of sapphirine and surinamite analogues
in the MgO-Ga2O3-GeO2 system
_database_code_amcsd 0006761
8.822 9.794 10.256 63.82 84.77 65.32 P-1
atom       x      y       z  occ  Uiso
MgM1 -.16399 .85163 -.54427 .206 .0060
GaM1 -.16399 .85163 -.54427 .794 .0060
MgM2 -.85269 .16275  .04998 .188 .0063
GaM2 -.85269 .16275  .04998 .812 .0063
MgM3 -.05656 .94779 -.34829 .601 .0063
GaM3 -.05656 .94779 -.34829 .399 .0063
MgM4 -.05560 .94000 -.84570 .923 .0057
GaM4 -.05560 .94000 -.84570 .077 .0057
MgM5 -.37060 .64370 -.43530      .0056
MgM6 -.35620 .62980  .04850      .0068
MgM7 -.25571 .74314  .25285   .1 .0066
GaM7 -.25571 .74314  .25285   .9 .0066
MgM8      .5      0       0 .466 .0066
GaM8      .5      0       0 .534 .0066
MgM9       0     .5      .5  .37 .0066
GaM9       0     .5      .5  .63 .0066
GaT1 -.24815 .35968  .41894  .54 .0055
GeT1 -.24815 .35968  .41894  .46 .0055
GaT2 -.24858 .35407 -.08501   .4 .0055
GeT2 -.24858 .35407 -.08501   .6 .0055
GaT3 -.35083 .24904  .22088  .46 .0055
GeT3 -.35083 .24904  .22088  .54 .0055
GaT4 -.36222 .24790  .72147  .55 .0056
GeT4 -.36222 .24790  .72147  .45 .0056
GaT5 -.05744 .57169 -.19520  .82 .0055
GeT5 -.05744 .57169 -.19520  .18 .0055
GaT6 -.42955 .94146 -.31117  .78 .0055
GeT6 -.42955 .94146 -.31117  .22 .0055
O1    -.3792  .8660  -.6228      .0071
O2    -.3760  .8718  -.1191      .0067
O3    -.1639  .0575   .2847      .0062
O4    -.1671  .0582   .7838      .0069
O5    -.2679  .9614  -.4220      .0101
O6    -.2682  .9378  -.9234      .0081
O7    -.0556  .1647   .4794      .0077
O8    -.0595  .1656  -.0192      .0064
O9    -.1278  .6231  -.3795      .0058
O10   -.1353  .6217   .1278      .0078
O11   -.3211  .4095  -.2652      .0074
O12   -.3219  .4123   .2342      .0063
O13   -.0378  .7347  -.1752      .0100
O14   -.0620  .7303  -.6618      .0074
O15   -.2161  .5213  -.0825      .0090
O16   -.2244  .5336   .4263      .0087
O17   -.4117  .3213   .5292      .0075
O18   -.4093  .3231   .0288      .0069
O19   -.5200  .2157   .3205      .0098
O20   -.4666  .7752   .1692      .0095
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Surinamite
Download hom/surinamite.pdf
Barbier J
 
European Journal of Mineralogy 10 (1998) 1283-1293
Crystal structures of sapphirine and surinamite analogues
in the MgO-Ga2O3-GeO2 system
_database_code_amcsd 0006762
10.320 23.733 10.073 90 110.29 90 C2/c
atom      x      y      z  occ  Uiso
MgM1 .24188 .67830 .25739      .0076
MgM2 .74714 .30994 .25797  .23 .0058
GaM2 .74714 .30994 .25797  .77 .0058
MgM3 .74956 .44184 .24757 .707 .0061
GaM3 .74956 .44184 .24757 .293 .0061
MgM4     .5 .37343    .25 .724 .0059
GaM4     .5 .37343    .25 .276 .0059
MgM5      0 .00872    .25 .982 .0061
GaM5      0 .00872    .25 .018 .0061
MgM6      0 .24589    .25 .102 .0061
GaM6      0 .24589    .25 .898 .0061
MgM7      0 .37130    .25 .946 .0061
GaM7      0 .37130    .25 .054 .0061
MgM8      0 .50743    .25      .0067
MgM9    .25    .75      0  .45 .0061
GaM9    .25    .75      0  .55 .0061
GaT1 .07166 .62521 .45180  .69 .0059
GeT1 .07166 .62521 .45180  .31 .0059
GeT2 .82157 .55758 .44458      .0053
GaT3 .05810 .75353 .43447  .27 .0060
GeT3 .05810 .75353 .43447  .73 .0060
GeT4 .32558 .55844 .44628      .0052
GaT5 .57409 .62866 .44796      .0056
O1    .8737  .5011  .3680      .0082
O2    .3752  .5018  .3683      .0078
O3    .8796  .5604  .6307      .0076
O4    .3801  .5602  .6331      .0077
O5    .1400  .0657  .3846      .0078
O6    .1423  .5659  .3838      .0087
O7    .8660  .3734  .3579      .0077
O8    .3843  .6211  .3875      .0076
O9    .6326  .3725  .1412      .0080
O10  -.1167  .6201  .3869      .0086
O11   .1191  .6894  .3809      .0087
O12   .3768  .3108  .1351      .0088
O13   .8706  .1900  .1305      .0082
O14   .8694  .3022  .1462      .0086
O15   .8761  .2454  .3736      .0094
O16   .6287  .2490  .1261      .0087
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Aerugite
Download hom/aerugite.pdf
Fleet M E, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=45&spage=201
Acta Crystallographica B45 (1989) 201-205
Structure of aerugite (Ni8.5As3O16) and interrelated
arsenate and germanate structural series
_database_code_amcsd 0009828
9.8105 9.8105 9.8105 35.312 35.312 35.312 R-3m
atom      x      y      z  occ Biso
Ni1       0     .5     .5 .833 .456
Ni2  .75281 .25478 .25478      .316
As1       0      0      0      .236
As2  .19203 .19203 .19203      .210
O1   .12956 .12956 .12956      .362
O2   .37881 .37881 .37881      .682
O3   .67168 .10604 .10604      .546
O4   .10195 .63450 .63450      .509
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
(Ni.45Mg.55)10Ge3O16
 
Fleet M E, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=45&spage=201
Acta Crystallographica B45 (1989) 201-205
Structure of aerugite (Ni8.5As3O16) and interrelated
arsenate and germanate structural series
_database_code_amcsd 0009829
10.1250 10.1250 10.1250 33.790 33.790 33.790 R-3m
atom      x      y      z  occ Biso
Ni1      .5     .5     .5 .345 .312
Mg1      .5     .5     .5 .655 .312
Ni2       0     .5     .5 .552 .257
Mg2       0     .5     .5 .448 .257
Ni3  .75735 .24897 .24897 .422 .293
Mg3  .75735 .24897 .24897 .578 .293
Gel       0      0      0      .208
Ge2  .18915 .18915 .18915      .222
O1   .12717 .12717 .12717      .416
O2   .37637 .37637 .37637      .382
O3   .65943 .11284 .11284      .397
O4   .12209 .62598 .62598      .389
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Xanthiosite
Download hom/xanthiosite.pdf
Barbier J, Frampton C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=47&spage=457
Acta Crystallographica B47 (1991) 457-462
Structures of orthorhombic and monoclinic Ni3(AsO4)2
Locality: synthetic
Note: AnisoU's taken from ICSD
_database_code_amcsd 0009846
5.764 9.559 10.194 90 92.95 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)
Ni1  -.11623 .13508 -.46619 .0055  .0065  .0048  .0054 -.0004  .0012  .0000
Ni2  -.35785 .13685 -.21622 .0054  .0080  .0033  .0047  .0009  .0008  .0003
Ni3   .35985 .12278  .05781 .0053  .0080  .0038  .0042  .0005  .0005  .0006
As1   .36612 .15639  .38124 .0043  .0063  .0029  .0039 -.0006  .0009 -.0005
As2  -.12618 .05552  .20430 .0040  .0053  .0031  .0037  .0002 -.0001  .0001
O1     .3834  .2253   .2291  .006   .011   .003   .003   .001  -.001   .001
O2     .6028  .2437   .4526  .007   .007   .005   .007  -.003  -.001   .000
O3     .1556  .2334   .4649  .005   .005   .004   .006   .000   .003  -.002
O4    -.3666  .0183   .6187  .008   .013   .003   .007  -.001   .003   .000
O5     .3745  .4898   .3771  .005   .004   .006   .005   .000  -.002   .000
O6    -.1328  .2317   .1933  .007   .011   .004   .007   .001   .002   .001
O7     .1127 -.0050   .1330  .006   .004   .008   .007   .004   .001   .001
O8     .1191  .5075   .1362  .007   .012   .006   .002   .000   .000   .000
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ni3(AsO4)2
 
Barbier J, Frampton C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=47&spage=457
Acta Crystallographica B47 (1991) 457-462
Structures of orthorhombic and monoclinic Ni3(AsO4)2
Note: AnisoU's taken from ICSD
Note: polymorph of xanthiosite
_database_code_amcsd 0009847
5.943 11.263 8.164 90 90 90 Cmca
atom     x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni1      0      0      0 .0065  .0083  .0041  .0071      0      0 -.0007
Ni2    .25  .1335    .25 .0063  .0083  .0042  .0065      0 -.0001      0
As       0 .37586 .11627 .0047  .0074  .0019  .0049      0      0  .0001
O1       0  .2528  .2333  .008   .013   .003   .009      0      0   .004
O2       0 -.0026  .2502  .007   .009   .003   .008      0      0   .001
O3   .2647  .1206 -.0007  .007   .010   .009   .004  -.001   .002   .000
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
(Na.75K.25)AlGeO4
 
Hammond R P, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=54&spage=211
Acta Crystallographica B54 (1998) 211-220
Monoclinic and hexagonal nepheline structures of (Na3/4K1/4)AlGeO4
Locality: synthetic
Note: hexagonal nepheline
_database_code_amcsd 0009903
10.1640 10.1640 8.540 90 90 120 P6_3
atom      x      y      z occ   Uiso
Na1       0      0  .9975 .12  .0436
KK1       0      0  .9975 .76  .0436
Na2   .9945  .4380  .9964      .0300
Al1     1/3    2/3  .1866 .97  .0115
Gel     1/3    2/3  .1866 .03  .0115
Al2   .0897  .3325  .6810 .97  .0130
Ge2   .0897  .3325  .6810 .03  .0130
Ge3     1/3    2/3  .8000      .0176
Ge4  .08990  .3336 .30804     .01645
O1    .2664  .6124  .9948 1/3   .027
O2    .0158  .3147  .4953      .0434
O3    .1643  .5186  .7401       .056
O4    .1639  .5181  .2510       .052
O5    .2232  .2751  .3141      .0253
O6    .2254  .2762  .6756      .0239
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
(Na.75K.25)AlGeO4
 
Hammond R P, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=54&spage=211
Acta Crystallographica B54 (1998) 211-220
Monoclinic and hexagonal nepheline structures of (Na3/4K1/4)AlGeO4
Locality: synthetic
Note: monoclinic nepheline
_database_code_amcsd 0009904
10.0477 8.5764 10.2118 90 119.0350 90 P2_1
atom      x      y      z  Uiso
Na1   .4362  .4289  .4533 .0201
Na2   .5610  .4288  .9982 .0222
Na3   .0073  .9293  .4379 .0228
K4    .0121  .4268  .0077 .0381
All   .3474  .7380  .6649 .0080
Al2   .2448  .2388  .9032 .0084
Al3   .0901  .2422  .3414 .0077
Al4   .6810  .2457  .7631 .0080
Gel  .34742  .1227 .66563 .0099
Ge2  .24343  .6197 .90195 .0095
Ge3  .08980  .6157 .34079 .0097
Ge4  .68052  .6112 .76134 .0089
O1    .4846  .2334  .6492  .018
O2    .7341  .4307  .7292 .0127
O3    .7384  .2400  .9531  .017
O4    .0527  .6084  .7721  .016
O5    .7772  .1033  .7209  .017
O6    .4863  .6294  .6473  .019
O7    .3587  .1527  .8405  .018
O8    .7337  .6212  .9506  .017
O9    .0511  .2455  .7715  .016
O10   .0177  .4297  .3332  .022
Oll   .3040  .4293  .9611  .023
O12   .2252  .2552  .2799  .013
O13   .1656  .6834  .5210  .020
O14   .3900 -.0675  .6502  .027
O15   .1674  .1700  .5265  .026
O16   .3565  .7026  .8363  .021
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
KFeGe3O8
 
Levy D, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=54&spage=1
Acta Crystallographica C54 (1998) 1-1
A sanidine feldspar analogue: KFeGe3O8
_cod_database_code 1008829
_database_code_amcsd 0016698
8.8978 13.7057 7.5532 90 115.867 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)
Ge1  .00486 .18228 .22320 .684 .02300 .02721 .01810 -.00664 .01084 -.00368
Fe1  .00486 .18228 .22320 .316 .02300 .02721 .01810 -.00664 .01084 -.00368
Ge2  .70010 .11704 .34405 .816 .02142 .02167 .02121 -.00114 .00925  .00040
Fe2  .70010 .11704 .34405 .184 .02142 .02167 .02121 -.00114 .00925  .00040
K1   .27560      0  .1361       .0265  .0546  .0410       0  .0100       0
O1        0  .1390      0        .047  .0354  .0266       0  .0211       0
O2    .6111      0  .2836       .0293  .0266   .051       0  .0104       0
O3    .8144  .1388  .2112       .0436   .083  .0488  -.0261  .0310  -.0153
O4    .0198  .3097  .2588       .0326  .0344  .0570  -.0042  .0170   -.011
O5    .1827  .1231  .4020       .0468  .0489  .0230   .0098  .0037   .0001
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fe1.78 Ge2.11 Mg0.11 O9 Pb2
 
Barbier J, Levy D
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=54&spage=2
Acta Crystallographica C54 (1998) 2-5
Pb2 Fe2 Ge2 O9, the germanate analogue of the silicate mineral melanotekite
_cod_database_code 1008828
_database_code_amcsd 0016697
7.1486 11.163 10.145 90 90 90 Pbcn
atom      x       y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Pb1  .94026  .19986 .04620  .91 .01686 .01011 .00963  .00126 -.00156 .00081
Pb2   .0051   .2012  .0445  .09   .128  .0196  .0135   -.029    .011 -.0004
Ge1  .21729 -.08545 .24996       .0071  .0065  .0066 -.00105  .00005  .0003
Fe1       0      .5      0 .893  .0099  .0067  .0060   .0001  -.0008 -.0005
Ge2       0      .5      0 .107  .0099  .0067  .0060   .0001  -.0008 -.0005
Fe2       0 -.34909    .25 .893  .0092  .0065  .0055       0   .0002      0
Mg1       0 -.34909    .25 .107  .0092  .0065  .0055       0   .0002      0
O1    .3503   .0149  .1615       .0115  .0088  .0094  -.0030   .0029 -.0004
O2    .3121  -.1132  .4049       .0206  .0104  .0084  -.0035  -.0051  .0017
O3    .1791  -.2232  .1725       .0164  .0074  .0096  -.0032   .0019 -.0010
O4        0  -.0109    .25        .008  .0099   .039       0    .001      0
O5    .1191   .3561 -.0743       .0097  .0121  .0093   .0008  -.0004  .0011
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ca3Fe2Ge3O12
 
Levy D, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=55&spage=1611
Acta Crystallographica C55 (1999) 1611-1614
Normal and inverse garnets: Ca3Fe2Ge3O12, Ca3Y2Ge3O12 and Mg3Y2Ge3O12
Note: garnet structure
_cod_database_code 1009022
_database_code_amcsd 0016884
12.321 12.321 12.321 90 90 90 Ia3d
atom       x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Ge1        0    .25   .375 .00602 .00602  .0051       0       0       0
Fe1        0      0      0 .00611 .00611 .00611 -.00002 -.00002 -.00002
Ca1        0    .25   .375  .0090  .0090  .0060   .0012       0       0
O1   -.03415 .05099 .15172  .0091  .0077  .0059   .0000   .0010   .0002
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ca3Y2Ge3O12
 
Levy D, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=55&spage=1611
Acta Crystallographica C55 (1999) 1611-1614
Normal and inverse garnets: Ca3Fe2Ge3O12, Ca3Y2Ge3O12 and Mg3Y2Ge3O12
Note: garnet structure
_cod_database_code 1009023
_database_code_amcsd 0016885
12.8059 12.8059 12.8059 90 90 90 Ia3d
atom      x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   -.0363 .1567 .1609  .0066  .0081  .0072 -.0011  .0011 -.0013
Y1        0     0     0  .0075  .0075  .0075  .0003 -.0003  .0003
Ge1       0   .25  .375  .0053  .0053  .0042      0      0      0
Ca1       0   .25  .125  .0076  .0076  .0038      0      0  .0018
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Mg3Y2Ge3O12
 
Levy D, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=55&spage=1611
Acta Crystallographica C55 (1999) 1611-1614
Normal and inverse garnets: Ca3Fe2Ge3O12, Ca3Y2Ge3O12 and Mg3Y2Ge3O12
Note: garnet structure
_cod_database_code 1009024
_database_code_amcsd 0016886
12.2489 12.2489 12.2489 90 90 90 Ia3d
atom       x      y      z   occ
Y1         0    .25   .125 .6667
Mg1        0    .25   .125 .3333
Mg2        0      0      0
Ge1        0    .25   .375
O1   -.03093 .05582 .15607
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
PbGaBO4
 
Park H, Barbier J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=1600-5368&volume=57&spage=82
Acta Crystallographica E57 (2001) i82-i84
PbGaBO4, an orthoborate with a new structure-type
_database_code_amcsd 0010362
6.9944 5.8925 8.2495 90 90 90 Pnma
atom      x      y       z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Pb   .06200    .25 .358777 .00640 .00665 .00891 .00364      0  .00060       0
Ga        0      0       0 .00398 .00501 .00327 .00366 .00093 -.00066 -.00089
B    -.2237    .25  -.2639  .0036  .0034  .0045  .0030      0  -.0012       0
O3   -.1783   -.25   .0921  .0069  .0085  .0073  .0048      0   .0040       0
O1    .1013   -.25  -.1146  .0041  .0025  .0038  .0059      0   .0005       0
O2    .1717 -.0466   .1922  .0073  .0103  .0052  .0064  .0016  -.0051  -.0001
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ca5Ge3O11
 
Barbier J, Levy D
 
Zeitschrift fur Kristallographie 212 (1997) 519-528
Crystal structures of Ca5Ge3O11 and wollastonite-type CaGeO3
_cod_database_code 1008743
_database_code_amcsd 0016624
10.855 8.715 10.998 90.60 96.49 90.17 C-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(1)  -.01741  .01320  .24335 .0107  .0075  .0171  .0076  .0010  .0008 -.0007
Ca(2)   .27611  .18322  .23325 .0107  .0111  .0082  .0119 -.0019 -.0021 -.0004
Ca(21)  .26356 -.18821  .24519 .0097  .0099  .0073  .0114  .0001 -.0014 -.0005
Ca(3)  -.00434  .29374 -.00414 .0090  .0093  .0090  .0091  .0001  .0027 -.0002
Ca(4)   .50407  .17960  .49337 .0113  .0128  .0081  .0122 -.0001 -.0020 -.0004
Ge(l)   .55915 -.01243  .26830 .0081  .0072  .0097  .0074 -.0005  .0014 -.0003
Ge(2)  -.18916 -.00502  .46315 .0070  .0066  .0078  .0065 -.0002  .0006 -.0003
Ge(3)  -.20980  .00349  .01542 .0064  .0064  .0065  .0064 -.0001  .0009 -.0005
O(1)     .4181  -.0092   .3305 .0098  .0080  .0120  .0097 -.0011  .0023 -.0002
O(2)    -.1514   .1612   .1046 .0101  .0119  .0087  .0098 -.0022  .0014 -.0033
O(21)   -.1444  -.1498   .1018 .0100  .0121  .0081  .0097  .0022  .0007  .0016
O(3)    -.1320   .1560   .3946 .0111  .0130  .0075  .0124 -.0025  .0004  .0005
O(31)   -.1269  -.1583   .3884 .0110  .0119  .0095  .0114  .0021  .0005 -.0021
O(4)    -.1420   .0098  -.1230 .0110  .0104  .0146  .0086  .0005  .0027  .0012
O(5)     .6467  -.0109   .4237 .0101  .0070  .0155  .0073 -.0002 -.0007 -.0014
O(6)     .1607   .0021   .3802 .0156  .0115  .0280  .0068  .0020 -.0012 -.0008
O(7)    -.1331   .5052   .0373 .0117  .0061  .0105  .0180 -.0005 -.0013 -.0007
O(8)     .5873  -.1873   .2054 .0139  .0144  .0130  .0140  .0033  .0003 -.0034
O(81)    .5859   .1655   .2123 .0131  .0127  .0118  .0142 -.0046 -.0014  .0028
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
CaGeO3
 
Barbier J, Levy D
 
Zeitschrift fur Kristallographie 212 (1997) 519-528
Crystal structures of Ca5Ge3O11 and wollastonite-type CaGeO3
_cod_database_code 1008744
_database_code_amcsd 0016625
7.2686 7.5262 8.094 103.44 94.42 90.11 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(1) -.02713  .24680 -.00951 .0072  .0073  .0073  .0072  .0002  .0012  .0017
Ca(2)  .26187 -.07445  .70501 .0088  .0086  .0085  .0101  .0013  .0013  .0037
Ca(3)  .25918  .42547  .70730 .0078  .0080  .0073  .0077 -.0007  .0011  .0009
Ge(l)  .22422  .05457  .32260 .0058  .0066  .0054  .0055 -.0006 -.0002  .0016
Ge(2)  .22769  .60715  .31858 .0060  .0066  .0056  .0056  .0006 -.0002  .0012
Ge(3)  .44842  .27343  .09412 .0058  .0049  .0061  .0062  .0000 -.0001  .0014
O(1)    .6849   .2701   .0949 .0089  .0059  .0114  .0096  .0000  .0015  .0026
O(2)    .2910   .2249  -.0805 .0091  .0082  .0114  .0074 -.0008 -.0017  .0020
O(3)    .0303   .5282   .1887 .0100  .0069  .0126  .0088 -.0005 -.0015 -.0001
O(4)    .4213   .4960   .2239 .0113  .0078  .0075  .0160  .0022  .0010 -.0027
O(5)    .0276   .0691   .1928 .0105  .0079  .0154  .0087  .0006 -.0013  .0045
O(6)    .4186   .1302   .2379 .0127  .0080  .0170  .0166 -.0022 -.0007  .0116
O(7)    .2242   .1383   .5361 .0140  .0246  .0106  .0060 -.0003  .0001  .0005
O(8)    .2316   .6243   .5310 .0136  .0196  .0142  .0070  .0007  .0006  .0029
O(9)    .2661  -.1783   .2782 .0211  .0329  .0054  .0274  .0036  .0126  .0055
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Eulytine
Download hom/eulytine.pdf
Barbier J, Greedan J E, Asaro T, McCarthy G J
 
European Journal of Solid State and Inorganic Chemistry 27 (1990) 855-867
Neutron diffraction study of disorder in eulytite-type Sr3La(PO4)3
Locality: synthetic
_database_code_amcsd 0012535
10.2776 10.2776 10.2776 90 90 90 I-43d
atom     x     y     z Biso
Bi   .0849 .0849 .0849  .38
Si    .375     1   .25  .32
O    .0603 .1330 .2878 1.02
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Sr3La(PO4)3
 
Barbier J, Greedan J E, Asaro T, McCarthy G J
 
European Journal of Solid State and Inorganic Chemistry 27 (1990) 855-867
Neutron diffraction study of disorder in eulytite-type Sr3La(PO4)3
Locality: synthetic
Sample: T = 298 K
_database_code_amcsd 0012536
10.1853 10.1853 10.1853 90 90 90 I-43d
atom     x     y     z occ Biso
SrM  .0592 .0592 .0592 .75 2.21
LaM  .0592 .0592 .0592 .25 2.21
P     .375     0   .25     2.26
O1   .0533 .1300 .3023 1/3 3.46
O2   .9700 .1318 .2831 1/3 2.14
O3   .0891 .3353 .4506 1/3 2.28
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Sr3La(PO4)3
 
Barbier J, Greedan J E, Asaro T, McCarthy G J
 
European Journal of Solid State and Inorganic Chemistry 27 (1990) 855-867
Neutron diffraction study of disorder in eulytite-type Sr3La(PO4)3
Locality: synthetic
Sample: T = 15 K
_database_code_amcsd 0012537
10.1633 10.1633 10.1633 90 90 90 I-43d
atom     x     y     z occ Biso
SrM  .0600 .0600 .0600 .75 1.57
LaM  .0600 .0600 .0600 .75 1.57
P     .375     0   .25     1.35
O1   .0574 .1360 .3013 1/3 1.65
O2   .9657 .1282 .2960 1/3 2.93
O3   .0833 .3490 .4604 1/3 3.86
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Co14.86 Ge8 Mg9.14 O40
 
Levy D, Barbier J
 
Journal of Solid State Chemistry 130 (1997) 9-19
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,Mg)
_cod_database_code 1008809
_database_code_amcsd 0016680
10.193 5.941 24.200 90 90 90 Pnma
atom      x     y     z  occ
Ge1   .5809   .25 .3257
Ge2   .4130   .75 .5236
Ge3   .7598   .75 .2886
Ge4   .0831   .25 .3982
Co1   .2557   .25 .4977 .693
Mg1   .2557   .25 .4977 .307
Co2   .9066   .25 .2940  .31
Mg2   .9066   .25 .2940  .69
Co3   .6669 .0055 .2018  .72
Mg3   .6669 .0055 .2018  .28
Co4   .5622   .25 .7030 .416
Mg4   .5622   .25 .7030 .584
Co5   .0840   .75 .3982 .871
Mg5   .0840   .75 .3982 .129
Co6   .3381 .0036 .3998 .668
Mg6   .3381 .0036 .3998 .332
Co7       0     0    .5 .809
Mg7       0     0    .5 .191
Co8   .8306 .0111 .4013 .531
Mg8   .8306 .0111 .4013 .469
Co9   .5813   .75 .4039 .493
Mg9   .5813   .75 .4039 .507
O1    .5795   .25 .2525
O2    .5038 .0015 .3499
O3    .4161   .75 .4505
O4    .3329 .9947 .5476
O5    .8340 .9763 .2546
O6    .0061 .0277 .3534
O7    .7517   .75 .3593
O8    .2353   .25 .3531
O9    .2565   .75 .3487
O10   .3933   .25 .7452
O11   .0853   .25 .5490
O12  -.0669   .25 .4446
O13   .7458   .25 .3488
O14   .5759   .75 .5498
O15   .1601 .0266 .4434
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Co7.25 Ge5 Mg6.75 O24
 
Levy D, Barbier J
 
Journal of Solid State Chemistry 130 (1997) 9-19
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,Mg)
_cod_database_code 1008810
_database_code_amcsd 0016681
14.537 10.219 5.950 90 90 90 Pbam
atom      x      y     z  occ
Ge1       0      0     0
Ge2   .1256  .5016     0
Ge3   .1860  .3238    .5
Co1       0     .5    .5 .342
Mg1       0     .5    .5 .658
Co2       0      0    .5 .898
Mg2       0      0    .5 .102
Co3   .1749  .1777     0 .258
Mg3   .1749  .1777     0 .742
Co4   .3269  .1469    .5 .383
Mg4   .3269  .1469    .5 .617
Co5  -.0044  .2522 .2406 .517
Mg5  -.0044  .2522 .2406 .483
Co6   .3309  .4186 .2457 .666
Mg6   .3309  .4186 .2457 .334
O1    .0844  .3380     0
O2    .4221  .3496     0
O3    .2524  .0038     0
O4    .0680  .3301    .5
O5    .4127  .3300    .5
O6    .2579 -.0233    .5
O7    .0751  .0779 .2220
O8    .4141  .0803 .2472
O9    .2420  .2498 .2730
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Ge5 Mg11 Ni3 O24
 
Levy D, Barbier J
 
Journal of Solid State Chemistry 130 (1997) 9-19
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,Mg)
_cod_database_code 1008811
_database_code_amcsd 0016682
14.446 10.174 5.917 90 90 90 Pbam
atom      x      y     z  occ
Ge1       0      0     0
Ge2   .1257  .5017     0
Ge3   .1865  .3253    .5
Ni1       0     .5    .5 .164
Mg1       0     .5    .5 .836
Ni2       0      0    .5  .58
Mg2       0      0    .5  .42
Ni3   .1761  .1783     0 .018
Mg3   .1761  .1783     0 .982
Ni4   .3265  .1476    .5 .098
Mg4   .3265  .1476    .5 .902
Ni5  -.0043  .2515 .2417 .236
Mg5  -.0043  .2515 .2417 .764
Ni6   .3315  .4189 .2459 .271
Mg6   .3315  .4189 .2459 .729
O1    .0841  .3378     0
O2    .4224  .3483     0
O3    .2515  .0037     0
O4    .0675  .3298    .5
O5    .4136  .3309    .5
O6    .2560 -.0222    .5
O7    .0750  .0774 .2238
O8    .4140  .0806 .2471
O9    .2432  .2515 .2730
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Download in:

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 35
View in amc, download in amc

Return to AMCSD Home Page