American Mineralogist Crystal Structure Database

5 matching records for this search.

Na.41[Na.125Mg.79Al.085]2[Al.79Si.21]6O12
 
Pamato M G, Kurnosov A, Ballaran T B, Trots D M, Caracas R, Frost D J
 
American Mineralogist 99 (2014) 1562-1569
Hexagonal Na0.41[Na0.125Mg0.79Al0.085]2[Al0.79Si0.21]6O12 (NAL phase):
Crystal structure refinement and elasticity
Locality: Synthetic
_database_code_amcsd 0020398
8.7225 8.7225 2.7664 90 90 120 P6_3/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)
Al1  .98946 .34353 .25  .79 .00559  .0058  .0057  .0053  .0029      0      0
Si1  .98946 .34353 .25  .21 .00559  .0058  .0057  .0053  .0029      0      0
Mg2     2/3    1/3 .25  .79  .0093  .0093  .0093  .0094 .00466      0      0
Al2     2/3    1/3 .25 .085  .0093  .0093  .0093  .0094 .00466      0      0
Na2     2/3    1/3 .25 .125  .0093  .0093  .0093  .0094 .00466      0      0
Na3       0      0 .25 .205   .089  .0070  .0070  .2500  .0035      0      0
O1    .1283  .5989 .25       .0090  .0069  .0070  .0125  .0029      0      0
O2    .3124  .2023 .25       .0089  .0089  .0088  .0100  .0053      0      0
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Stibnite
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Caracas R, Gonze X
 
Physics and Chemistry of Minerals 32 (2005) 295-300
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
_database_code_amcsd 0008966
11.311 3.836 11.229 90 90 90 Pnma
atom     x   y     z
Sb1  .5293 .25 .1739
Sb2  .6495 .75 .4640
S1   .6251 .75 .0614
S2   .7079 .25 .3083
S3   .4503 .75 .3769
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Antimonselite
Download hom/antimonselite.pdf
Caracas R, Gonze X
 
Physics and Chemistry of Minerals 32 (2005) 295-300
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
_database_code_amcsd 0008967
11.794 3.986 11.648 90 90 90 Pnma
atom     x   y     z
Sb1  .5304 .25 .1721
Sb2  .6475 .75 .4604
Se1  .6289 .75 .0553
Se2  .7141 .25 .3051
Se3  .4464 .75 .3713
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Bismuthinite
Download hom/bismuthinite.pdf
Caracas R, Gonze X
 
Physics and Chemistry of Minerals 32 (2005) 295-300
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
_database_code_amcsd 0008968
11.305 3.981 11.147 90 90 90 Pnma
atom     x   y     z
Bi1  .5165 .25 .1748
Bi2  .6596 .75 .4655
S1   .6230 .75 .0575
S2   .7153 .25 .3063
S3   .4508 .75 .3730
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Guanajuatite
Download hom/guanajuatite.pdf
Caracas R, Gonze X
 
Physics and Chemistry of Minerals 32 (2005) 295-300
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
_database_code_amcsd 0008969
11.830 4.090 11.620 90 90 90 Pnma
atom    x   y    z
Bi1  .512 .25 .172
Bi2  .657 .75 .466
Se1  .630 .75 .056
Se2  .713 .25 .307
Se3  .433 .75 .376
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 5
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