American Mineralogist Crystal Structure Database

69 matching records for this search.

Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 500 C, 1 GPa, 96 h
_database_code_amcsd 0004321
4.7821 4.7821 15.697 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .686 .019
MgA     0     0    0 .314 .019
MgB     0     0   .5 .686 .019
CdB     0     0   .5 .314 .019
C       0     0 .245      .024
O    .252 -.026 .254      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 500 C, 1 GPa, 96 h
Sample: disordered at T = 600 C, t = 20 min
_database_code_amcsd 0004322
4.7822 4.7822 15.691 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .645 .019
MgA     0     0    0 .355 .019
MgB     0     0   .5 .645 .019
CdB     0     0   .5 .355 .019
C       0     0 .240      .024
O    .252 -.026 .249      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 500 C, 1 GPa, 96 h
Sample: disordered at T = 600 C, t = 48 h
_database_code_amcsd 0004323
4.7819 4.7819 15.698 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .629 .019
MgA     0     0    0 .371 .019
MgB     0     0   .5 .629 .019
CdB     0     0   .5 .371 .019
C       0     0 .239      .024
O    .252 -.026 .249      .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = 0, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004324
4.9207 4.9207 16.2968 90 90 120 R-3c
atom    x y   z Uiso
Cd      0 0   0 .026
C       0 0 .25 .021
O    .260 0 .25 .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .1, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004325
4.8950 4.8950 16.1938 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .9 .026
Mg      0 0   0  .1 .026
C       0 0 .25     .021
O    .260 0 .25     .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .2, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004326
4.8670 4.8670 16.0787 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .8 .026
Mg      0 0   0  .2 .026
C       0 0 .25     .021
O    .264 0 .25     .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .3, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004327
4.8398 4.8398 15.9621 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .7 .026
Mg      0 0   0  .3 .026
C       0 0 .25     .021
O    .264 0 .25     .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .4, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004328
4.8113 4.8113 15.8356 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .718 .019
MgA     0     0    0 .282 .019
MgB     0     0   .5 .518 .019
CdB     0     0   .5 .482 .019
C       0     0 .246      .024
O    .251 -.024 .256      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004329
4.7792 4.7792 15.6884 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .595 .019
MgA     0     0    0 .405 .019
MgB     0     0   .5 .595 .019
CdB     0     0   .5 .405 .019
C       0     0 .244      .024
O    .252 -.025 .254      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .6, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004330
4.7590 4.7590 15.5956 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .488 .019
MgA     0     0    0 .512 .019
MgB     0     0   .5 .688 .019
CdB     0     0   .5 .312 .019
C       0     0 .243      .024
O    .254 -.025 .255      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = 1, synthesized at 600 C, 1 GPa, 3 h
_database_code_amcsd 0004331
4.6338 4.6338 15.0192 90 90 120 R-3c
atom    x y   z Uiso
Mg      0 0   0 .026
C       0 0 .25 .021
O    .279 0 .25 .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .4, synthesized at 600 C, 1 GPa, 19 h
_database_code_amcsd 0004332
4.8116 4.8116 15.8303 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .744 .019
MgA     0     0    0 .256 .019
MgB     0     0   .5 .544 .019
CdB     0     0   .5 .456 .019
C       0     0 .249      .024
O    .252 -.025 .256      .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)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .45, synthesized at 600 C, 1 GPa, 19 h
_database_code_amcsd 0004333
4.7963 4.7963 15.7663 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .703 .019
MgA     0     0    0 .297 .019
MgB     0     0   .5 .603 .019
CdB     0     0   .5 .397 .019
C       0     0 .246      .024
O    .252 -.025 .255      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 600 C, 1 GPa, 19 h
_database_code_amcsd 0004334
4.7813 4.7813 15.7023 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .634 .019
MgA     0     0    0 .366 .019
MgB     0     0   .5 .634 .019
CdB     0     0   .5 .366 .019
C       0     0 .244      .024
O    .252 -.026 .252      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .55, synthesized at 600 C, 1 GPa, 19 h
_database_code_amcsd 0004335
4.7752 4.7752 15.673 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .552 .019
MgA     0     0    0 .448 .019
MgB     0     0   .5 .652 .019
CdB     0     0   .5 .348 .019
C       0     0 .244      .024
O    .252 -.026 .255      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 600 C, 1 GPa, 96 h
_database_code_amcsd 0004336
4.7818 4.7818 15.7028 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .638 .019
MgA     0     0    0 .362 .019
MgB     0     0   .5 .638 .019
CdB     0     0   .5 .362 .019
C       0     0 .243      .024
O    .252 -.026 .252      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 650 C, 1 GPa, 120 h
_database_code_amcsd 0004337
4.7824 4.7824 15.7082 90 90 120 R-3
atom    x     y    z  occ Uiso
CdA     0     0    0 .629 .019
MgA     0     0    0 .371 .019
MgB     0     0   .5 .629 .019
CdB     0     0   .5 .371 .019
C       0     0 .249      .024
O    .254 -.023 .255      .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)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 700 C, 1 GPa, 24 h
_database_code_amcsd 0004338
4.7820 4.7820 15.7028 90 90 120 R-3c
atom    x y   z occ Uiso
Mg      0 0   0  .5 .029
Cd      0 0   0  .5 .029
C       0 0 .25     .036
O    .265 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = 0, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004339
4.9204 4.9204 16.2948 90 90 120 R-3c
atom    x y   z Uiso
Cd      0 0   0 .029
C       0 0 .25 .036
O    .260 0 .25 .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .1, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004340
4.8934 4.8934 16.1892 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .9 .029
Mg      0 0   0  .1 .029
C       0 0 .25     .036
O    .260 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .2, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004341
4.8638 4.8638 16.0679 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .8 .029
Mg      0 0   0  .2 .029
C       0 0 .25     .036
O    .264 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .3, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004342
4.8341 4.8341 15.9434 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .7 .029
Mg      0 0   0  .3 .029
C       0 0 .25     .036
O    .264 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Otavite
Download hom/otavite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .4, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004343
4.8095 4.8095 15.8358 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .6 .029
Mg      0 0   0  .4 .029
C       0 0 .25     .036
O    .266 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .5, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004344
4.7788 4.7788 15.6968 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .5 .029
Mg      0 0   0  .5 .029
C       0 0 .25     .036
O    .266 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .6, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004345
4.7510 4.7510 15.5745 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .4 .029
Mg      0 0   0  .6 .029
C       0 0 .25     .036
O    .268 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = .9, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004346
4.6638 4.6638 15.1720 90 90 120 R-3c
atom    x y   z occ Uiso
Cd      0 0   0  .1 .029
Mg      0 0   0  .9 .029
C       0 0 .25     .036
O    .276 0 .25     .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesite
Download hom/magnesite.pdf
Bromiley F A, Boffa Ballaran T, Langenhorst F, Seifert F
Download am/vol92/AM92_829.pdf
American Mineralogist 92 (2007) 829-836
Order and miscibility in the otavite - magnesite solid solution
Locality: synthetic
Sample: X_Mg = 1, synthesized at 800 C, 1 GPa, 1 h
_database_code_amcsd 0004347
4.6334 4.6334 15.0178 90 90 120 R-3c
atom    x y   z Uiso
Mg      0 0   0 .028
C       0 0 .25 .022
O    .279 0 .25 .023
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in air, ordered
_database_code_amcsd 0004464
8.0888 8.0888 8.0888 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ  Uiso
MgA    .125   .125   .125  .85 .0047
AlA    .125   .125   .125  .15 .0047
AlB      .5     .5     .5 .925 .0037
MgB      .5     .5     .5 .075 .0037
O    .26332 .26332 .26332      .0049
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in DAC, ordered
_database_code_amcsd 0004465
8.0961 8.0961 8.0961 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0053
AlA   .125  .125  .125  .15 .0053
AlB     .5    .5    .5 .925 .0036
MgB     .5    .5    .5 .075 .0036
O    .2630 .2630 .2630      .0051
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.44 GPa, ordered
_database_code_amcsd 0004466
8.0864 8.0864 8.0864 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0070
AlA   .125  .125  .125  .15 .0070
AlB     .5    .5    .5 .925 .0068
MgB     .5    .5    .5 .075 .0068
O    .2637 .2637 .2637      .0100
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 2.92 GPa, ordered
_database_code_amcsd 0004467
8.0494 8.0494 8.0494 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0067
AlA   .125  .125  .125  .15 .0067
AlB     .5    .5    .5 .925 .0060
MgB     .5    .5    .5 .075 .0060
O    .2634 .2634 .2634      .0074
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 7.34 GPa, ordered
_database_code_amcsd 0004468
7.9996 7.9996 7.9996 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0081
AlA   .125  .125  .125  .15 .0081
AlB     .5    .5    .5 .925 .0068
MgB     .5    .5    .5 .075 .0068
O    .2629 .2629 .2629      .0087
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 8.03 GPa, ordered
_database_code_amcsd 0004469
7.9921 7.9921 7.9921 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0097
AlA   .125  .125  .125  .15 .0097
AlB     .5    .5    .5 .925 .0094
MgB     .5    .5    .5 .075 .0094
O    .2633 .2633 .2633      .0100
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in air, disordered
_database_code_amcsd 0004470
8.0849 8.0849 8.0849 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ  Uiso
MgA    .125   .125   .125  .73 .0038
AlA    .125   .125   .125  .27 .0038
AlB      .5     .5     .5 .865 .0041
MgB      .5     .5     .5 .135 .0041
O    .26166 .26166 .26166      .0078
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in DAC, disordered
_database_code_amcsd 0004471
8.0899 8.0899 8.0899 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0050
AlA   .125  .125  .125  .27 .0050
AlB     .5    .5    .5 .865 .0051
MgB     .5    .5    .5 .135 .0051
O    .2614 .2614 .2614      .0094
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.440 GPa, disordered
_database_code_amcsd 0004472
8.0801 8.0801 8.0801 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0062
AlA   .125  .125  .125  .27 .0062
AlB     .5    .5    .5 .865 .0060
MgB     .5    .5    .5 .135 .0060
O    .2615 .2615 .2615      .0110
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 2.924 GPa, disordered
_database_code_amcsd 0004473
8.0451 8.0451 8.0451 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0056
AlA   .125  .125  .125  .27 .0056
AlB     .5    .5    .5 .865 .0063
MgB     .5    .5    .5 .135 .0063
O    .2614 .2614 .2614      .0094
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 7.342 GPa, disordered
_database_code_amcsd 0004474
7.9928 7.9928 7.9928 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0038
AlA   .125  .125  .125  .27 .0038
AlB     .5    .5    .5 .865 .0043
MgB     .5    .5    .5 .135 .0043
O    .2612 .2612 .2612      .0081
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Spinel
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Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 8.027 GPa, disordered
_database_code_amcsd 0004475
7.9874 7.9874 7.9874 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0041
AlA   .125  .125  .125  .27 .0041
AlB     .5    .5    .5 .865 .0051
MgB     .5    .5    .5 .135 .0051
O    .2613 .2613 .2613      .0094
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 0.0001 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005060
9.8165 18.0126 5.3002 90 105.380 90 C2/m
atom      x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
SiT1 .28484 .085290 .30361      .00866 .00910 .00813 .00838 -.00084 .00167 -.00030
SiT2 .29145 .172670 .81034      .00688 .00688 .00709 .00645 -.00064 .00139  .00051
FeM1      0  .07962     .5 .501 .01026 .00835 .01667 .00633       0 .00294       0
MgM1      0  .07962     .5 .499 .01026 .00835 .01667 .00633       0 .00294       0
MgM2      0  .17705      0 .800 .00693  .0076 .00643  .0069       0 .00211       0
FeM2      0  .17705      0 .200 .00693  .0076 .00643  .0069       0 .00211       0
MgM3      0       0      0 .682 .00730  .0089  .0061  .0060       0  .0003       0
FeM3      0       0      0 .318 .00730  .0089  .0061  .0060       0  .0003       0
CaM4      0  .27860     .5 .892 .01021  .0129  .0082 .01164       0 .00697       0
MgM4'     0   .2573     .5 .107   .016
NaAm  .5282       0  .0586 .529   .055   .080  .0333   .086       0   .080       0
KA2       0   .4659      0 .050   .039
O1   .10776  .08648  .2195      .00929  .0085  .0103  .0089  -.0013  .0020  -.0005
O2   .11798  .17048  .7265      .00958  .0076  .0110  .0097   .0001  .0014   .0006
O3   .10423       0  .7154       .0127  .0103  .0146  .0118       0  .0006       0
O4   .36431  .25155  .7885      .01262  .0146  .0099  .0129  -.0022  .0030   .0012
O5   .35135  .14023  .1090      .01303  .0107  .0159  .0115  -.0003  .0012   .0048
O6   .34857  .11834  .6079      .01341  .0113  .0157  .0132   .0002  .0032  -.0045
O7   .34548       0  .2841       .0175  .0129  .0151  .0228       0  .0020       0
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 0.26 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005061
9.806 17.999 5.296 90 105.43 90 C2/m
atom      x      y     z occ  Uiso
SiT1  .2849 .08527 .3041     .0093
SiT2  .2912 .17274 .8102     .0074
FeM1      0 .08006    .5 .50 .0100
MgM1      0 .08006    .5 .50 .0100
MgM2      0 .17691     0 .80 .0077
FeM2      0 .17691     0 .20 .0077
MgM3      0      0     0 .68 .0082
FeM3      0      0     0 .32 .0082
CaM4      0 .27852    .5 .89 .0102
MgM4'     0   .262    .5 .11  .014
NaAm  .0361     .5 .0674 .53  .029
KA2       0   .482     0 .05  .029
O1    .1082 .08631 .2199     .0087
O2    .1184 .17031 .7275     .0102
OH3   .1055      0 .7165     .0123
O4    .3642  .2517 .7877     .0123
O5    .3523  .1403 .1109     .0133
O6    .3491  .1183 .6096     .0128
O7    .3460      0 .2833     .0176
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 2.85 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005062
9.718 17.870 5.259 90 105.80 90 C2/m
atom      x     y     z  occ  Uiso
SiT1  .2875 .0849 .3064      .0091
SiT2  .2917 .1729 .8113      .0090
FeM1      0 .0798    .5  .50 .0109
MgM1      0 .0798    .5  .50 .0109
MgM2      0 .1765     0  .80 .0061
FeM2      0 .1765     0  .20 .0061
MgM3      0     0     0  .68 .0107
FeM3      0     0     0  .32 .0107
CaM4      0 .2791    .5  .89 .0097
MgM4'     0  .261    .5 .062   .00
NaAm   .063    .5  .112  .28  .026
KA2       0  .494     0  .20   .04
O1    .1106 .0851 .2199       .006
O2    .1200 .1700 .7282       .011
OH3    .107     0  .716       .012
O4    .3597 .2521 .7822       .010
O5    .3535 .1432 .1169       .016
O6    .3510 .1167 .6141       .010
O7     .350     0  .279       .013
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 3.74 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005063
9.691 17.831 5.247 90 105.92 90 C2/m
atom      x      y     z occ  Uiso
SiT1  .2870 .08517 .3069     .0110
SiT2  .2922 .17285 .8119     .0084
FeM1      0 .07991    .5 .50 .0140
MgM1      0 .07991    .5 .50 .0140
MgM2      0 .17607     0 .80 .0088
FeM2      0 .17607     0 .20 .0088
MgM3      0      0     0 .68 .0103
FeM3      0      0     0 .32 .0103
CaM4      0  .2781    .5 .89 .0122
MgM4'     0   .261    .5 .11  .014
NaAm   .036     .5  .061 .53  .027
KA2       0   .475     0 .04  .027
O1    .1104  .0856 .2225     .0129
O2    .1181  .1696 .7262     .0127
OH3   .1110      0 .7191     .0151
O4    .3629  .2525 .7843     .0151
O5    .3534  .1420 .1162     .0159
O6    .3513  .1169 .6165     .0150
O7    .3495      0 .2819     .0180
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 4.31 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005064
9.675 17.804 5.240 90 105.98 90 C2/m
atom      x     y     z occ  Uiso
SiT1  .2874 .0853 .3077     .0060
SiT2  .2911 .1732 .8127     .0075
FeM1      0 .0799    .5 .50 .0078
MgM1      0 .0799    .5 .50 .0078
MgM2      0 .1758     0 .80 .0065
FeM2      0 .1758     0 .20 .0065
MgM3      0     0     0 .68 .0043
FeM3      0     0     0 .32 .0043
CaM4      0 .2793    .5 .89 .0085
MgM4'     0  .265    .5 .11  .013
NaAm   .037    .5  .066 .53  .030
KA2       0  .497     0 .10   .00
O1    .1105 .0859 .2224      .002
O2    .1176 .1698  .729      .010
OH3    .107     0  .717      .008
O4    .3622 .2536  .783      .007
O5    .3533 .1437 .1189      .012
O6    .3505 .1164 .6169      .009
O7     .350     0  .280      .017
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Kaersutite
Download hom/kaersutite.pdf
Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 4.84 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005065
9.660 17.781 5.233 90 106.03 90 C2/m
atom      x     y     z occ Uiso
SiT1  .2897 .0847 .3095     .007
SiT2  .2931 .1726 .8129     .008
FeM1      0 .0791    .5 .50 .008
MgM1      0 .0791    .5 .50 .008
MgM2      0 .1756     0 .80 .007
FeM2      0 .1756     0 .20 .007
MgM3      0     0     0 .68 .004
FeM3      0     0     0 .32 .004
CaM4      0 .2794    .5 .89 .007
MgM4'     0  .260    .5 .11 .000
NaAm   .038    .5  .054 .53 .019
O1    .1097 .0860  .222     .002
O2     .116 .1693  .728     .009
OH3    .108     0  .717     .009
O4     .363 .2530  .787     .009
O5     .355 .1449  .119     .013
O6     .353 .1141  .622     .011
O7     .352     0  .276     .016
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: FR12 P = 6.35 GPa
Locality: an alkaline basalt of the Massif Central, France
_database_code_amcsd 0005066
9.620 17.717 5.216 90 106.18 90 C2/m
atom      x     y     z occ Uiso
SiT1  .2887 .0845 .3083     .007
SiT2  .2900 .1730 .8121     .008
FeM1      0 .0788    .5 .50 .008
MgM1      0 .0788    .5 .50 .008
MgM2      0 .1754     0 .80 .007
FeM2      0 .1754     0 .20 .007
MgM3      0     0     0 .68 .004
FeM3      0     0     0 .32 .004
CaM4      0 .2794    .5 .89 .007
MgM4'     0   .25    .5 .11 .000
NaAm   .036    .5  .056 .53 .019
O1     .107 .0868  .218     .002
O2     .113 .1703  .727     .009
OH3    .111     0  .714     .009
O4     .365 .2534  .791     .009
O5     .356 .1457  .122     .013
O6     .352 .1152  .623     .011
O7     .350     0  .276     .016
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: DL5 P = 0.0001 GPa
Locality: an alkaline basalt of Deadman Lake Volcanic Area, USA
_database_code_amcsd 0005067
9.866 18.054 5.318 90 105.22 90 C2/m
atom       x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
SiT1  .28206 .085610 .30283      .00872 .00855 .00867 .00848 -.00092 .00140 -.00021
SiT2  .29118 .172748 .81140      .00694 .00651 .00774 .00626 -.00078 .00111  .00035
MgM1       0  .08477     .5 .604 .01264  .0090  .0228 .00656    .000 .00273    .000
FeM1       0  .08477     .5 .396 .01264  .0090  .0228 .00656    .000 .00273    .000
MgM2       0  .17755      0 .692 .00697  .0071 .00706 .00676    .000 .00180    .000
FeM2       0  .17755      0 .308 .00697  .0071 .00706 .00676    .000 .00180    .000
MgM3       0       0      0 .607 .00797  .0098  .0065  .0064    .000 .00011    .000
FeM3       0       0      0 .393 .00797  .0098  .0065  .0064    .000 .00011    .000
CaM4       0  .27899     .5 .924  .0114  .0130  .0108 .01245    .000 .00694    .000
FeM4'      0   .2567     .5 .120   .015
KAM    .5358       0  .0701 .342  .0623   .086  .0448   .085    .000   .072    .000
NaA2       0   .4669      0 .055   .012
O1    .10672  .08809 .21790      .01098  .0090  .0134  .0101  -.0015  .0017  -.0005
O2    .11882  .17250 .73047      .01044  .0077  .0123  .0105  -.0001  .0009   .0012
O3    .10764       0  .7117       .0140  .0108  .0178  .0128    .000  .0019    .000
O4    .36636  .25070 .78898      .01346  .0160  .0110  .0132  -.0024  .0034   .0012
O5    .35050  .13952 .10879      .01342  .0102  .0172  .0117   .0002  .0007   .0056
O6    .34587  .11772 .60748      .01456  .0117  .0171  .0144   .0009  .0027  -.0049
O7    .34077       0  .2829       .0177  .0138  .0149  .0229    .000  .0020    .000
H       .207       0   .743        .050
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Kaersutite
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Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: DL5 P = 0.67 GPa
Locality: an alkaline basalt of Deadman Lake Volcanic Area, USA
_database_code_amcsd 0005068
9.841 18.019 5.307 90 105.330 90 C2/m
atom      x     y     z occ Uiso
SiT1  .2816 .0857 .3040     .009
SiT2  .2906 .1725 .8123     .007
MgM1      0 .0849    .5 .60 .012
FeM1      0 .0849    .5 .40 .012
MgM2      0 .1772     0 .69 .007
FeM2      0 .1772     0 .31 .007
MgM3      0     0     0 .61 .008
FeM3      0     0     0 .39 .008
CaM4      0 .2784    .5 .94 .012
FeM4'     0  .254    .5 .05 .015
KAM    .538     0  .057 .27 .025
O1    .1056 .0868 .2174     .011
O2    .1195 .1726 .7326     .010
OH3    .116     0  .712     .013
O4    .3660 .2502 .7919     .014
O5    .3498 .1399 .1113     .012
O6    .3455 .1179 .6110     .013
O7     .336     0  .277     .016
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Kaersutite
Download hom/kaersutite.pdf
Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: DL5 P = 3.65 GPa
Locality: an alkaline basalt of Deadman Lake Volcanic Area, USA
_database_code_amcsd 0005069
9.737 17.873 5.264 90 105.76 90 C2/m
atom      x     y     z occ Uiso
SiT1  .2832 .0855 .3047     .009
SiT2  .2905 .1730 .8156     .007
MgM1      0 .0843    .5 .60 .012
FeM1      0 .0843    .5 .40 .012
MgM2      0 .1765     0 .69 .007
FeM2      0 .1765     0 .31 .007
MgM3      0     0     0 .61 .008
FeM3      0     0     0 .39 .008
CaM4      0 .2777    .5 .94 .012
FeM4'     0  .269    .5 .05 .015
KAM    .536     0  .054 .27 .025
O1    .1046 .0870  .220     .011
O2    .1175 .1717  .733     .010
OH3    .112     0  .720     .013
O4    .3658 .2517  .789     .014
O5    .3497 .1422  .114     .012
O6    .3490 .1166 .6172     .013
O7     .343     0  .278     .016
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Kaersutite
Download hom/kaersutite.pdf
Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: DL5 P = 4.54 GPa
Locality: an alkaline basalt of Deadman Lake Volcanic Area, USA
_database_code_amcsd 0005070
9.710 17.833 5.253 90.00 105.85 90.00 C2/m
atom      x     y     z occ Uiso
SiT1  .2871 .0851 .3060     .009
SiT2  .2914 .1734 .8150     .007
MgM1      0 .0835    .5 .60 .012
FeM1      0 .0835    .5 .40 .012
MgM2      0 .1770     0 .69 .007
FeM2      0 .1770     0 .31 .007
MgM3      0     0     0 .61 .008
FeM3      0     0     0 .39 .008
CaM4      0 .2779    .5 .94 .012
FeM4'     0  .264    .5 .05 .015
KAM    .534     0  .054 .27 .025
O1    .1054 .0872  .217     .011
O2    .1186 .1718  .732     .010
OH3    .121     0  .720     .013
O4     .367 .2510  .788     .014
O5     .354 .1431  .117     .012
O6     .351 .1148 .6217     .013
O7     .346     0  .275     .016
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Kaersutite
Download hom/kaersutite.pdf
Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S
 
American Mineralogist 95 (2010) 1042-1051
The effect of oxo-component on the high-pressure behavior of amphiboles
Sample: DL5 P = 5.42 GPa
Locality: an alkaline basalt of Deadman Lake Volcanic Area, USA
_database_code_amcsd 0005071
9.685 17.794 5.242 90.00 105.94 90.00 C2/m
atom      x     y     z occ Uiso
SiT1  .2858 .0852 .3045     .009
SiT2  .2921 .1734 .8163     .007
MgM1      0 .0836    .5 .60 .012
FeM1      0 .0836    .5 .40 .012
MgM2      0 .1763     0 .69 .007
FeM2      0 .1763     0 .31 .007
MgM3      0     0     0 .61 .008
FeM3      0     0     0 .39 .008
CaM4      0 .2766    .5 .94 .012
FeM4'     0  .287    .5 .05 .015
KAM    .528     0  .042 .27 .025
O1    .1073 .0871  .223     .011
O2    .1172 .1723  .735     .010
OH3    .117     0  .722     .013
O4     .368 .2522  .787     .014
O5    .3520 .1445  .119     .012
O6    .3459 .1153 .6179     .013
O7     .350     0  .278     .016
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Phase-D (Al-rich)
 
Boffa Ballaran T, Frost D J, Miyajima N, Heidelbach F
 
American Mineralogist 95 (2010) 1113-1116
The structure of a super-aluminous version of the dense
hydrous-magnesium silicate phase D
Locality: synthetic
_database_code_amcsd 0005072
4.7621 4.7621 4.2964 90 90 120 P-31m
atom     x   y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM1     0   0     0 .06  .0194  .0194  .0160  .0097      0      0
FeM1     0   0     0 .07  .0194  .0194  .0160  .0097      0      0
AlM1     0   0     0 .49  .0194  .0194  .0160  .0097      0      0
SiM1     0   0     0 .33  .0194  .0194  .0160  .0097      0      0
MgM2   1/3 2/3    .5 .04  .0107  .0107  .0115 .00535      0      0
FeM2   1/3 2/3    .5 .05  .0107  .0107  .0115 .00535      0      0
AlM2   1/3 2/3    .5 .32  .0107  .0107  .0115 .00535      0      0
SiM2   1/3 2/3    .5 .22  .0107  .0107  .0115 .00535      0      0
MgM3   1/3 2/3     0 .01  .0057  .0057  .0049 .00285      0      0
FeM3   1/3 2/3     0 .02  .0057  .0057  .0049 .00285      0      0
AlM3   1/3 2/3     0 .10  .0057  .0057  .0049 .00285      0      0
SiM3   1/3 2/3     0 .07  .0057  .0057  .0049 .00285      0      0
O    .6659   0 .2500      .0171  .0174  .0173  .0087 -.0042      0
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Pollucite
Download hom/pollucite.pdf
Gatta G D, Rotiroti N, Boffa Ballaran T, Sanchez-Valle C, Pavese A
Download am/vol94/AM94_1137.pdf
American Mineralogist 94 (2009) 1137-1143
Elastic behavior and phase stability of pollucite, a potential host for nuclear waste
Locality: Greenwood, Oxford County, Maine, USA
_database_code_amcsd 0004971
13.667 13.667 13.667 90 90 90 Ia3d
atom     x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cs    .125   .125   .125 .670 .0348  .0348  .0348  .0348  .0040  .0040  .0040
Wat   .125   .125   .125 .330 .0348  .0348  .0348  .0348  .0040  .0040  .0040
Na     .25   .125      0 .068  .022
SiT   .125 .66217 .58783 .739 .0152  .0144  .0156  .0156  .0025  .0025 -.0022
AlT   .125 .66217 .58783 .256 .0152  .0144  .0156  .0156  .0025  .0025 -.0022
O    .1047  .1336  .7196      .0402   .049   .045   .025   .009  .0100  .0022
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Nepheline
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Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: natural sample
Note: T = 110 K
_database_code_amcsd 0006202
9.9820 9.9820 8.3670 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0031 .57 .024
Na1      0     0 .0031 .24 .024
Na2  .5547 .9971 .5082     .017
Al1    2/3   1/3 .7014 .48 .010
Si1    2/3   1/3 .7014 .52 .010
Al2    2/3   1/3 .3137 .48 .012
Si2    2/3   1/3 .3137 .52 .012
Al3  .9064 .6660 .8222 .48 .012
Si3  .9064 .6660 .8222 .52 .012
Al4  .9071 .6672 .1959 .48 .010
Si4  .9071 .6672 .1959 .52 .010
O1   .6611 .2825 .5005 1/3 .024
O2   .9734 .6822 .0022     .034
O3   .8270 .4774 .2518     .038
O4   .8374 .4891 .7613     .032
O5   .7736 .7143 .8253     .016
O6   .7765 .7329 .2012     .018
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: natural sample
Note: T = 200 K
_database_code_amcsd 0006203
9.9890 9.9890 8.3687 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0034 .57 .028
Na1      0     0 .0034 .24 .028
Na2  .5545 .9972 .5081     .021
Al1    2/3   1/3 .7014 .48 .012
Si1    2/3   1/3 .7014 .52 .012
Al2    2/3   1/3 .3134 .48 .013
Si2    2/3   1/3 .3134 .52 .013
Al3  .9061 .6660 .8223 .48 .013
Si3  .9061 .6660 .8223 .52 .013
Al4  .9068 .6675 .1959 .48 .011
Si4  .9068 .6675 .1959 .52 .011
O1   .6620 .2858 .5015 1/3 .028
O2   .9734 .6830 .0027     .033
O3   .8269 .4775 .2516     .037
O4   .8373 .4896 .7629     .033
O5   .7736 .7145 .8249     .018
O6   .7765 .7330 .2011     .021
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: natural sample
Note: T = 290 K
_database_code_amcsd 0006204
9.9995 9.9995 8.3766 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0037 .57 .033
Na1      0     0 .0037 .24 .033
Na2  .5541 .9972 .5080     .025
Al1    2/3   1/3 .7015 .48 .013
Si1    2/3   1/3 .7015 .52 .013
Al2    2/3   1/3 .3132 .48 .014
Si2    2/3   1/3 .3132 .52 .014
Al3  .9057 .6661 .8224 .48 .014
Si3  .9057 .6661 .8224 .52 .014
Al4  .9064 .6676 .1959 .48 .012
Si4  .9064 .6676 .1959 .52 .012
O1   .6620 .2891 .5013 1/3 .033
O2   .9729 .6835 .0027     .034
O3   .8265 .4775 .2514     .038
O4   .8367 .4898 .7642     .034
O5   .7737 .7147 .8241     .020
O6   .7760 .7329 .2011     .023
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: annealed
Note: T = 220 K
_database_code_amcsd 0006205
9.9751 9.9751 8.3658 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0031 .57 .028
Na1      0     0 .0031 .24 .028
Na2  .5547 .9979 .5081     .020
Al1    2/3   1/3 .7017 .48 .011
Si1    2/3   1/3 .7017 .52 .011
Al2    2/3   1/3 .3124 .48 .012
Si2    2/3   1/3 .3124 .52 .012
Al3  .9066 .6664 .8226 .48 .011
Si3  .9066 .6664 .8226 .52 .011
Al4  .9071 .6679 .1958 .48 .010
Si4  .9071 .6679 .1958 .52 .010
O1   .6640 .2910 .5023 1/3 .028
O2   .9743 .6842 .0022     .028
O3   .8272 .4773 .2512     .033
O4   .8373 .4896 .7645     .029
O5   .7739 .7145 .8252     .016
O6   .7767 .7335 .2007     .018
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: annealed
Note: T = 150 K
_database_code_amcsd 0006206
9.9698 9.9698 8.3615 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0029 .57 .024
Na1      0     0 .0029 .24 .024
Na2  .5550 .9978 .5082     .017
All    2/3   1/3 .7017 .48  .01
Sil    2/3   1/3 .7017 .52  .01
Al2    2/3   1/3 .3124 .48 .011
Si2    2/3   1/3 .3124 .52 .011
Al3  .9067 .6662 .8226 .48 .010
Si3  .9067 .6662 .8226 .52 .010
Al4  .9073 .6677 .1958 .48 .009
Si4  .9073 .6677 .1958 .52 .009
O1   .6623 .2875 .5015 1/3 .024
O2   .9745 .6837 .0023     .028
O3   .8273 .4771 .2517     .033
O4   .8377 .4894 .7635     .029
O5   .7739 .7143 .8255     .014
O6   .7767 .7333 .2008     .016
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: annealed
Note: T = 100 K
_database_code_amcsd 0006207
9.9685 9.9685 8.3608 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0028 .57 .022
Na1      0     0 .0028 .24 .022
Na2  .5551 .9976 .5085     .015
Al1    2/3   1/3 .7017 .48 .009
Si1    2/3   1/3 .7017 .52 .009
Al2    2/3   1/3 .3124 .48 .010
Si2    2/3   1/3 .3124 .52 .010
Al3  .9067 .6661 .8225 .48 .010
Si3  .9067 .6661 .8225 .52 .010
Al4  .9074 .6675 .1958 .48 .008
Si4  .9074 .6675 .1958 .52 .008
O1   .6605 .2846 .5008 1/3 .021
O2   .9743 .6830 .0023     .029
O3   .8273 .4771 .2518     .033
O4   .8379 .4894 .7624     .034
O5   .7736 .7141 .8257     .014
O6   .7769 .7333 .2011     .015
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: annealed
Note: T = 15 K
_database_code_amcsd 0006208
9.9801 9.9801 8.3707 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0037 .57 .022
Na1      0     0 .0037 .24 .022
Na2  .5554 .9976 .5086     .017
Al1    2/3   1/3 .7010 .48 .012
Si1    2/3   1/3 .7010 .52 .012
Al2    2/3   1/3 .3136 .48 .014
Si2    2/3   1/3 .3136 .52 .014
Al3  .9067 .6658 .8222 .48 .014
Si3  .9067 .6658 .8222 .52 .014
Al4  .9073 .6671 .1961 .48 .012
Si4  .9073 .6671 .1961 .52 .012
O1   .6602 .2797 .5053 1/3 .023
O2   .9732 .6814 .0034     .035
O3   .8287 .4781 .2515     .038
O4   .8365 .4889 .7610     .034
O5   .7746 .7152 .8251     .019
O6   .7762 .7315 .2007     .020
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Nepheline
Download hom/nepheline.pdf
Angel R J, Gatta G C, Boffa Ballaran T, Carpenter M A
Download cm/vol46/CM46_1465.pdf
The Canadian Mineralogist 46 (2008) 1465-1476
The mechanism of coupling in the modulated structure of nepheline
Locality: Snipe River, Tambani, Malawi
Note: annealed
Note: T = 298 K
_database_code_amcsd 0006209
9.9867 9.9861 8.3697 90 90 120 P6_3
atom     x     y     z occ Uiso
K        0     0 .0030 .57 .032
Na1      0     0 .0030 .24 .032
Na2  .5545 .9980 .5080     .024
Al1    2/3   1/3 .7018 .48 .012
Si1    2/3   1/3 .7018 .52 .012
Al2    2/3   1/3 .3123 .48 .013
Si2    2/3   1/3 .3123 .52 .013
Al3  .9063 .6665 .8226 .48 .012
Si3  .9063 .6665 .8226 .52 .012
Al4  .9067 .6680 .1959 .48 .010
Si4  .9067 .6680 .1959 .52 .010
O1   .6660 .2950 .5021 1/3 .030
O2   .9739 .6845 .0022     .028
O3   .8267 .4773 .2508     .033
O4   .8371 .4898 .7651     .030
O5   .7739 .7148 .8246     .018
O6   .7764 .7334 .2008     .021
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Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity
of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = .0001 GPa
_database_code_amcsd 0009004
11.269 3.9717 11.129 90 90 90 Pnma
atom     x   y     z  Uiso
Bi1  .0164 .25 .6745 .0204
Bi2  .3406 .25 .4661 .0210
S1   .0494 .25 .1311  .019
S2   .3773 .25 .0604  .022
S3   .2165 .25 .8069  .019
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Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = .97 GPa
_database_code_amcsd 0009005
11.136 3.9574 11.035 90 90 90 Pnma
atom     x   y     z  Uiso
Bi1  .0123 .25 .6746 .0192
Bi2  .3381 .25 .4658 .0223
S1   .0503 .25 .1266  .014
S2   .3742 .25 .0603  .016
S3   .2171 .25 .8062  .018
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Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = 2.43 GPa
_database_code_amcsd 0009006
10.987 3.9353 10.903 90 90 90 Pnma
atom     x   y     z  Uiso
Bi1  .0077 .25 .6744 .0168
Bi2  .3347 .25 .4660 .0200
S1   .0526 .25 .1294  .015
S2   .3744 .25 .0591  .017
S3   .2200 .25 .8033  .015
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Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = 3.53 GPa
_database_code_amcsd 0009007
10.907 3.9191 10.822 90 90 90 Pnma
atom     x   y     z  Uiso
Bi1  .0049 .25 .6744 .0173
Bi2  .3331 .25 .4663 .0209
S1   .0527 .25 .1280  .012
S2   .3737 .25 .0610  .014
S3   .2211 .25 .8026  .021
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Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = 5.92 GPa
_database_code_amcsd 0009008
10.758 3.8833 10.650 90 90 90 Pnma
atom      x   y     z  Uiso
Bi1  -.0004 .25 .6744 .0161
Bi2   .3292 .25 .4668 .0182
S1    .0523 .25 .1297  .014
S2    .3754 .25 .0599  .015
S3    .2207 .25 .7983  .012
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View JMOL 3-D Structure (permalink)
 
Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = 7.22 GPa
_database_code_amcsd 0009009
10.701 3.8655 10.565 90 90 90 Pnma
atom      x   y     z  Uiso
Bi1  -.0029 .25 .6744 .0160
Bi2   .3275 .25 .4674 .0177
S1    .0493 .25 .1296  .011
S2    .3745 .25 .0607  .016
S3    .2232 .25 .7990  .013
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = 8.30 GPa
_database_code_amcsd 0009010
10.659 3.8525 10.510 90 90 90 Pnma
atom      x   y     z  Uiso
Bi1  -.0046 .25 .6746 .0157
Bi2   .3263 .25 .4674 .0167
S1    .0534 .25 .1301  .012
S2    .3752 .25 .0613  .014
S3    .2225 .25 .7966  .015
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Bismuthinite
Download hom/bismuthinite.pdf
Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = 9.18 GPa
_database_code_amcsd 0009011
10.634 3.8423 10.463 90 90 90 Pnma
atom      x   y     z  Uiso
Bi1  -.0056 .25 .6748 .0155
Bi2   .3253 .25 .4677 .0171
S1    .0529 .25 .1296  .013
S2    .3724 .25 .0602  .015
S3    .2223 .25 .7963  .013
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 69
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