American Mineralogist Crystal Structure Database

2 matching records for this search.

beta-Cu7PSe6
 
Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=56&spage=402
Acta Crystallographica B56 (2000) 402-408
Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type
ionic conductors. II. beta- and gamma-Cu7PSe6
Note: T = 293 K
_database_code_amcsd 0009919
10.1080 10.1080 10.1080 90 90 90 P2_13
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P     .7485  .7485  .7485     .0103  .0103  .0103  .0103 -.0002 -.0002 -.0002
Se1a .87477 .87477 .87477     .0148  .0148  .0148  .0148 -.0026 -.0026 -.0026
Se1b .37079 .37645 .88083     .0134  .0132  .0145  .0124 -.0026 -.0018 -.0029
Se2  .23601 .23601 .23601     .0210  .0210   .021   .021  .0022  .0022  .0022
Se3  .49079 .49079 .49079     .0221  .0221  .0221  .0221  .0041  .0041  .0041
Cu1   .0720 -.0892 -.2696     .0463  .0316  .0495  .0579  .0003  .0025 -.0029
Cu2a  .0024  .0034  .2795 .68  .059   .077   .080  .0213   .005   .010   .056
Cu2b  .0636  .0578  .2639 .32  .032   .036   .032   .028  -.003   .004   .005
Cu3   .3608  .3608  .3608      .199   .199   .199   .199  -.088  -.088  -.088
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View JMOL 3-D Structure (permalink)
 
gamma-Cu7PSe6
 
Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=56&spage=402
Acta Crystallographica B56 (2000) 402-408
Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type
ionic conductors. II. beta- and gamma-Cu7PSe6
Note: T = 353 K
_database_code_amcsd 0009920
10.1130 10.1130 10.1130 90 90 90 F-43m
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
P       .75    .75    .75       .0098  .0098  .0098  .0098       0       0       0
Se1  .87576 .87576 .87576      .01623 .01622 .01622 .01622 -.00362 -.00362 -.00362
Se2     .25    .25    .25       .0330  .0330   .033   .033       0       0       0
Se3      .5     .5     .5       .0273  .0273  .0273  .0273       0       0       0
Cu1   .0787  .0787  .2673 .314  .0511  .0479  .0479   .057  -.0008  -.0008    .004
Cu2    .016   .016  .2757 .179   .068    .09    .09   .030   -.019   -.019     .06
Cu3   .1286  .1286  .3714  .27   .243    .24    .24    .24   -.101   -.101   -.101
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: 2
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