American Mineralogist Crystal Structure Database

6 matching records for this search.

Topaz
Download hom/topaz.pdf
Diego Gatta G, Nestola F, Bromiley G D, Loose A
Download am/vol91/AM91_1839.pdf
American Mineralogist 91 (2006) 1839-1846
New insight into crystal chemistry of topaz: a multi-methodological study
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: X-ray refinement at T = 298 K
Note: x(F4) corrected
_database_code_amcsd 0004243
4.6601 8.8260 8.3778 90 90 90 Pbnm
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al    .9053 .13131  .0816     .0039  .0034  .0040 .00436 .00008 -.00010 .00008
Si   .39976 .94088    .25     .0033  .0027  .0036  .0038  .0001       0      0
O1    .7064  .0311    .25      .005  .0041  .0054  .0054  .0017       0      0
O2    .4516  .7564    .25     .0049  .0059  .0037  .0050  .0009       0      0
O3    .2114 .98979 .09284     .0047  .0046  .0047  .0047  .0007  -.0011 -.0003
F4    .5982 .25263 .05988     .0083  .0075  .0084  .0089 -.0023   .0005  .0013
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Topaz
Download hom/topaz.pdf
Diego Gatta G, Nestola F, Bromiley G D, Loose A
Download am/vol91/AM91_1839.pdf
American Mineralogist 91 (2006) 1839-1846
New insight into crystal chemistry of topaz: a multi-methodological study
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: Neutron refinement at T = 298 K
_database_code_amcsd 0004244
4.667 8.834 8.395 90 90 90 Pbnm
atom     x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al   .9051 .13123  .0817     .0037  .0037  .0026  .0048  .0002 -.00001  .0002
Si   .3996 .94088    .25     .0030  .0026  .0020  .0045  .0003       0      0
O1   .7059 .03129    .25     .0045  .0038  .0041  .0054 -.0011       0      0
O2   .4529 .75627    .25     .0046  .0055  .0026  .0057  .0008       0      0
O3   .2114 .98961 .09270     .0045  .0043  .0037  .0054  .0008  -.0011 -.0002
F4   .5976 .25265 .05971 .78 .0067  .0060  .0056  .0084  .0022  -.0008  .0010
O4   .5976 .25265 .05971 .22 .0067  .0060  .0056  .0084  .0022  -.0008  .0010
H4    .495   .252  .1629 .22  .037   .041   .049   .019   .026    .015   .014
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Topaz
Download hom/topaz.pdf
Diego Gatta G, Nestola F, Bromiley G D, Loose A
Download am/vol91/AM91_1839.pdf
American Mineralogist 91 (2006) 1839-1846
New insight into crystal chemistry of topaz: a multi-methodological study
Locality: Ouro Preto, Minas Gerias, Brazil
Sample: Neutron refinement at T = 10 K
_database_code_amcsd 0004245
4.657 8.838 8.426 90 90 90 Pbnm
atom     x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al   .9056 .1313  .0817     .0029  .0028  .0013 .00472  .0003  -.0005  .0006
Si   .3996 .9409    .25     .0027  .0018  .0011  .0052  .0003       0      0
O1   .7069 .0312    .25     .0038  .0039  .0026  .0050 -.0004       0      0
O2   .4528 .7562    .25     .0039  .0042  .0014  .0062  .0012       0      0
O3   .2117 .9899  .0926     .0037  .0031  .0020  .0061  .0006  -.0006  .0001
F4   .5973 .2525 .05992 .79 .0047  .0040  .0028  .0072  .0008  -.0003 -.0001
O4   .5973 .2525 .05992 .21 .0047  .0040  .0028  .0072  .0008  -.0003 -.0001
H4    .492  .251  .1637 .21  .025   .027   .027   .022   .010    .015   .008
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Eosphorite
Download hom/eosphorite.pdf
Diego Gatta G, Nenert G, Vignola P
 
American Mineralogist 98 (2013) 1297-1301
Coexisting hydroxyl groups and H2O molecules in minerals:
A single-crystal neutron diffraction study of eosphorite, MnAlPO4(OH)2*H2O
Note: T = 20 K
Locality: Chamachhu, Skarda district, Baltistan, Pakistan
_database_code_amcsd 0019910
6.9263 10.4356 13.5234 90 90 90 Cmca
atom      x      y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Mn      .25 .13423    .25 .9435  .0063  .0032  .0055  .0103      0  -.0015       0
Fe      .25 .13423    .25 .0565  .0063  .0032  .0055  .0103      0  -.0015       0
Al      .25    .25      0        .0064  .0033  .0091  .0066 -.0012   .0009  -.0028
P         0 .37739 .33377       .00496 .00327  .0061  .0056      0       0   .0008
O1        0 .26580 .25871       .00642 .00713  .0063  .0058      0       0  -.0007
O2        0 .00716 .21941       .00573 .00510  .0059  .0062      0       0  -.0011
O3        0 .25178 .04931       .00591 .00374  .0076  .0065      0       0   .0004
O4   .18076 .11057 .40962       .00629 .00515  .0069 .00687 .00042 -.00012 -.00024
O5   .31912 .13209 .60046       .00612 .00431  .0076 .00647 .00030 -.00048  .00134
H1   .23517 .02445 .42046  .990  .0192  .0213  .0139  .0225  .0046  -.0007   .0023
H2   .02866 .10127 .41045  .507  .0165  .0092  .0195  .0207 -.0022   .0004  -.0005
H3        0 .28409 .11668        .0235  .0181  .0349  .0176      0       0  -.0073
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Elbaite
Download hom/elbaite.pdf
Diego Gatta G, Danisi R M, Adamo I, Meven M, Diella V
 
Physics and Chemistry of Minerals 39 (2012) 577-588
A single-crystal neutron and X-ray diffraction study of elbaite
Note: X-ray data
Locality: pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil
_database_code_amcsd 0019363
15.8560 15.8560 7.1079 90 90 120 R3m
atom      x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
NaX       0       0  .2333 .73 .0246  .0282  .0282  .0175  .0141       0      0
CaX       0       0  .2333 .06 .0246  .0282  .0282  .0175  .0141       0      0
AlY  .12272  .06136 .63228 .41 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
LiY  .12272  .06136 .63228 .34 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
FeY  .12272  .06136 .63228 .14 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
MnY  .12272  .06136 .63228 .06 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
MgY  .12272  .06136 .63228 .02 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
AlZ  .29709  .26031 .61080     .0056  .0063  .0072  .0038  .0038   .0001  .0004
B    .10909  .21818 .45467     .0073  .0083  .0079  .0056 .00395 -.00035 -.0007
SiT  .19190  .18989 .00069     .0051  .0056  .0052  .0044  .0027  -.0001 -.0004
H      .264    .132   .372      .050
F1        0       0  .7821 .54  .042   .055   .055   .014  .0275       0      0
OH1       0       0  .7821 .46  .042   .055   .055   .014  .0275       0      0
O2   .06066  .12132 .48774     .0161  .0229  .0075  .0130 .00375 -.00015 -.0003
O3   .26594  .13297 .50893     .0122  .0258  .0113  .0045  .0129  -.0004 -.0002
O4   .09363  .18726 .07303     .0090  .0076  .0136  .0077  .0068 -.00045 -.0009
O5   .18717 .093585 .09526     .0090  .0146  .0076  .0072  .0073   .0019  .0095
O6   .19591  .18565 .77581     .0079  .0081  .0094  .0051  .0035   .0001 -.0007
O7   .28620  .28612 .07969     .0073  .0071  .0069  .0057  .0020   .0004 -.0009
O8   .20954  .27020 .44055     .0082  .0072  .0106  .0077  .0052   .0006  .0027
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View JMOL 3-D Structure (permalink)
 
Elbaite
Download hom/elbaite.pdf
Diego Gatta G, Danisi R M, Adamo I, Meven M, Diella V
 
Physics and Chemistry of Minerals 39 (2012) 577-588
A single-crystal neutron and X-ray diffraction study of elbaite
Note: neutron data
Locality: pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil
_database_code_amcsd 0019364
15.8560 15.8560 7.1079 90 90 120 R3m
atom      x      y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaX       0      0 .2356 .73  .018
CaX       0      0 .2356 .06  .018
AlY   .1245 .06225 .6310 .41  .004
LiY   .1245 .06225 .6310 .34  .004
FeY   .1245 .06225 .6310 .14  .004
MnY   .1245 .06225 .6310 .06  .004
MgY   .1245 .06225 .6310 .02  .004
AlZ   .2973  .2601 .6117     .0043
B    .10929 .21858 .4541     .0042
SiT   .1918  .1900 .0004     .0021
H     .2624  .1312 .3734      .024   .041   .026   .012  .0205   .002   .001
F1        0      0 .7829 .54  .053   .074   .074   .011  .0352      0      0
OH1       0      0 .7829 .46  .053   .074   .074   .011  .0352      0      0
O2    .0606  .1212 .4843     .0140   .020   .005   .012  .0025  .0005   .001
O3    .2690  .1345 .5084     .0082
O4   .09298 .18596 .0726     .0071
O5    .1866  .0933 .0946     .0069
O6    .1964  .1861 .7756     .0044
O7    .2862  .2858 .0799     .0041
O8    .2100  .2710 .4414     .0051
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 6
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