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beta-Cu7PSe6 |
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Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M |
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Acta Crystallographica B56 (2000) 402-408 |
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Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type |
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ionic conductors. II. beta- and gamma-Cu7PSe6 |
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Note: T = 293 K |
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_database_code_amcsd 0009919 |
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10.1080 10.1080 10.1080 90 90 90 P2_13 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .7485 .7485 .7485 .0103 .0103 .0103 .0103 -.0002 -.0002 -.0002 |
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Se1a .87477 .87477 .87477 .0148 .0148 .0148 .0148 -.0026 -.0026 -.0026 |
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Se1b .37079 .37645 .88083 .0134 .0132 .0145 .0124 -.0026 -.0018 -.0029 |
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Se2 .23601 .23601 .23601 .0210 .0210 .021 .021 .0022 .0022 .0022 |
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Se3 .49079 .49079 .49079 .0221 .0221 .0221 .0221 .0041 .0041 .0041 |
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Cu1 .0720 -.0892 -.2696 .0463 .0316 .0495 .0579 .0003 .0025 -.0029 |
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Cu2a .0024 .0034 .2795 .68 .059 .077 .080 .0213 .005 .010 .056 |
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Cu2b .0636 .0578 .2639 .32 .032 .036 .032 .028 -.003 .004 .005 |
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Cu3 .3608 .3608 .3608 .199 .199 .199 .199 -.088 -.088 -.088 |
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gamma-Cu7PSe6 |
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Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M |
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Acta Crystallographica B56 (2000) 402-408 |
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Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type |
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ionic conductors. II. beta- and gamma-Cu7PSe6 |
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Note: T = 353 K |
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_database_code_amcsd 0009920 |
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10.1130 10.1130 10.1130 90 90 90 F-43m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .75 .75 .75 .0098 .0098 .0098 .0098 0 0 0 |
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Se1 .87576 .87576 .87576 .01623 .01622 .01622 .01622 -.00362 -.00362 -.00362 |
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Se2 .25 .25 .25 .0330 .0330 .033 .033 0 0 0 |
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Se3 .5 .5 .5 .0273 .0273 .0273 .0273 0 0 0 |
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Cu1 .0787 .0787 .2673 .314 .0511 .0479 .0479 .057 -.0008 -.0008 .004 |
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Cu2 .016 .016 .2757 .179 .068 .09 .09 .030 -.019 -.019 .06 |
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Cu3 .1286 .1286 .3714 .27 .243 .24 .24 .24 -.101 -.101 -.101 |
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Na3La2(CO3)4F |
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Mercier N, Taulelle F, Leblanc M |
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European Journal of Solid State and Inorganic Chemistry 30 (1993) 609-617 |
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Growth, structure, NMR characterization of a new fluorocarbonate Na3La2(CO3)4F |
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_cod_database_code 1000343 |
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_database_code_amcsd 0012579 |
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5.083 5.083 23.034 90 90 120 P6_3/mmc |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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La1 1/3 2/3 .1454 .0063 .0063 .0063 .00315 0 0 |
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Na1 0 0 .25 .016 .016 .009 .0080 0 0 |
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Na2 1/3 2/3 .5221 .017 .017 .022 .0085 0 0 |
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C1 0 0 .0632 .011 .011 .005 .0055 0 0 |
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C2 1/3 2/3 .6768 .007 .007 .006 .0035 0 0 |
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F1 1/3 2/3 .25 .024 .024 .007 .012 0 0 |
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O1 .096 .286 .0620 .5 .012 .009 .013 .0043 -.002 -.0012 |
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O2 .1883 .3766 .6761 .010 .005 .017 .0025 -.001 -.002 |
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F2 Ga3 H10.5 N1.5 O12.5 P3 |
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Loiseau T, Taulelle F, Ferey G |
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Microporous Materials 9 (1997) 83-93 |
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Crystal structure and solid-state nuclear magnetic resonance |
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characterization of an oxyfluorinated three-dimensional framework |
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gallophosphate with ULM-4 structural type. Structural relationships |
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with (Ga As O4)-2 |
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_cod_database_code 1000458 |
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_database_code_amcsd 0014402 |
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8.674 10.190 16.82599 90 94.21 90 P2_1/n |
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atom x y z occ |
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Ga1 .2689 .8271 .2010 |
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Ga2 .9248 .6608 .2317 |
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Ga3 .4165 .8519 .4029 |
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P1 .0963 .6419 .0713 |
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P2 .6239 .8541 .2565 |
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P3 .2215 .6252 .3370 |
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F1 .0483 .8284 .2204 |
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F2 .2966 .9192 .3036 |
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O1 .2337 .7207 .1063 |
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O2 .3480 .0033 .4499 |
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O3 .9692 .6237 .1292 |
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O4 .5324 .7873 .4962 |
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O5 .5795 .8175 .3407 |
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O6 .4902 .8342 .1920 |
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O7 .8155 .4955 .2428 |
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O8 .7522 .7612 .2358 |
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O9 .2951 .6656 .2617 |
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O10 .0433 .6388 .3268 |
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O11 .2760 .7133 .4094 |
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O12 .2339 .9848 .1395 |
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N1 .999 .028 .3507 |
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C1 0 0 .5 |
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C2 .970 .951 .418 .5 |
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C3 .965 .073 .433 .5 |
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O13 .4487 .5096 .5240 .5 |
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N2 .3325 .4663 .5922 .167 |
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C4 .3325 .4663 .5922 .25 |
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N3 .1901 .4207 .5472 .167 |
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C5 .1901 .4207 .5472 .25 |
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N4 .0631 .5348 .5245 .167 |
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C6 .0631 .5348 .5245 .25 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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