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Ba6 Ni25 S27 |
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Gelabert M, Ho M, Malik A, DiSalvo F, Deniard P, Brec R |
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Chemistry - A European Journal 3 (1997) 1884-1889 |
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Structure and properties of Ba6 Ni25 S27 |
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_cod_database_code 1005034 |
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_database_code_amcsd 0012194 |
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10.0565 10.0565 10.0565 90 90 90 Pm3m |
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atom x y z |
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Ba1 .5 .5 .1945 |
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Ni1 0 0 0 |
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Ni2 .1360 .3562 .1360 |
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S1 .5 .5 .5 |
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S2 0 .2377 0 |
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S3 .2822 .2822 .2822 |
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S4 0 .5 .2416 |
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Ce K3 P2 S8 |
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Gauthier G, Jobic S, Brec R, Rouxel J |
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Inorganic Chemistry 37 (1998) 2332-2333 |
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K3 Ce P2 S8: a new cerium thiophosphate with one-dimensional anionic chains |
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_cod_database_code 1008883 |
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_database_code_amcsd 0016750 |
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9.121 17.02399 9.491 90 90.25 90 P2_1/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce1 .77264 .01341 .02895 .0142 .0137 .0175 -.0002 .0049 .0001 |
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P1 .5229 .0991 .7773 .0131 .0154 .0193 .0013 .0073 .0013 |
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P2 .0072 .1027 .2464 .0173 .017 .0174 -.0012 .0053 -.0033 |
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S1 .9499 .0154 .7451 .0312 .0174 .0274 -.0008 .0036 -.0002 |
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S2 .1266 .1740 .3678 .033 .028 .036 -.0091 .0004 -.0121 |
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S3 .4614 .0201 .1827 .0191 .0146 .0248 -.0009 .0032 -.0008 |
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S4 .6625 .1574 .9084 .0296 .0150 .029 -.0023 -.0027 -.0006 |
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S5 .7900 .1179 .2791 .0177 .033 .0242 .0034 .0095 -.0041 |
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S6 .0382 .1254 .0361 .025 .023 .0210 .0060 .0105 .0028 |
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S7 .5658 .1264 .5762 .030 .032 .0175 .0027 .0088 .0059 |
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S8 .3135 .1297 .8248 .0188 .023 .039 .0050 .0158 .0099 |
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K1 .2709 .0277 .5144 .0336 .030 .0285 -.0011 -.0050 .0013 |
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K2 .8811 .2042 .6253 .048 .032 .075 -.0114 .028 -.006 |
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K3 .3863 .2118 .1340 .088 .035 .079 -.025 .051 -.025 |
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K2 Ni3 S4 |
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Elder S, Jobic S, Brec R, Gelabert M, DiSalvo F |
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Journal of Alloys and Compounds 235 (1996) 135-142 |
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Structural and electronic properties of K2 Ni3 S4, a pseudo-two |
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dimensional compound with a honeycomb-like arrangement |
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_cod_database_code 1005023 |
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_database_code_amcsd 0012775 |
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5.723 10.040 26.05899 90 90 90 *Fddd |
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.125 .125 .125 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni1 .125 .125 .125 .0127 .0082 .0143 0 0 0 |
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Ni2 .375 .375 .12443 .0111 .0076 .0139 -.0010 0 0 |
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K1 .625 .125 .04451 .023 .020 .022 -.002 0 0 |
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S1 .1292 -.0413 .06876 .0160 .0107 .0143 .000 .0002 -.0006 |
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Ce3 I S8 Si2 |
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Gauthier G, Kawasaki S, Jobic S, Macaudiere P, Brec R, Rouxel J |
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Journal of Alloys and Compounds 275 (1998) 46-49 |
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Synthesis and structure of the first cerium iodothiosilicate: Ce3 (Si S4)2 I |
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_cod_database_code 1008894 |
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_database_code_amcsd 0016761 |
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15.9634 7.8502 10.8664 90 97.931 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce1 .19688 .12029 .68020 .0083 .0116 .0081 .0012 .0015 .0007 |
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Ce2 .5 .09620 .75 .0055 .0146 .0141 0 .0020 0 |
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I1 0 .98401 .25 .0107 .0150 .0396 0 .0105 0 |
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Si1 .1596 .4628 .0292 .0070 .012 .011 .0005 .0017 .0014 |
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S1 .1446 .2557 .1463 .0095 .0125 .014 .0012 .0039 .0028 |
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S2 .28161 .5690 .0857 .0071 .0152 .011 -.0019 .0007 .0010 |
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S3 .0682 .6538 .0426 .0075 .0125 .015 .0002 .0000 -.0020 |
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S4 .1501 .3994 .8395 .0095 .0142 .010 .0013 .0012 -.0015 |
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Ce3 I S8 Si2 |
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Gauthier G, Kawasaki S, Jobic S, Macaudiere P, Brec R, Rouxel J |
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Journal of Materials Chemistry 8 (1998) 179-186 |
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Characterization of Ce3 (Si S4)2 I, a compound with a new structure type |
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_cod_database_code 1008901 |
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_database_code_amcsd 0016768 |
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15.9634 7.8502 10.8664 90 97.931 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce1 .19688 .12029 .68020 .0083 .0116 .0081 .0012 .0015 .0007 |
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Ce2 .5 .09620 .75 .0055 .0146 .0141 0 .0020 0 |
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I1 0 .98401 .25 .0107 .0150 .0396 0 .105 0 |
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Si1 .1596 .4628 .0292 .0070 .012 .011 .0005 .0017 .0014 |
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S1 .1446 .2557 .1463 .0095 .0125 .014 .0012 .0039 .0028 |
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S2 .28161 .5690 .0857 .0071 .0152 .011 -.0019 .0007 .0010 |
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S3 .0682 .6538 .0426 .0075 .0125 .015 .0002 .0000 -.0020 |
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S4 .1501 .3994 .8395 .0095 .0142 .010 .0013 .0012 -.0015 |
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Ba Co S2 |
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Gelabert M, Brese N, DiSalvo F, Jobic S, Deniard P, Brec R |
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Journal of Solid State Chemistry 127 (1996) 211-221 |
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Polymorphism and superstructure in Ba Co S2-d |
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_cod_database_code 1005029 |
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_database_code_amcsd 0013910 |
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4.568 4.568 8.942 90 90 90 *P4/nmm |
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.25 -.25 0 |
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atom x y z |
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Ba1 .25 .25 .6975 |
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Co1 .25 .25 .0933 |
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S1 .25 .25 .3488 |
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S2 .75 .25 0 |
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Ba Co S1.84 |
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Gelabert M, Brese N, DiSalvo F, Jobic S, Deniard P, Brec R |
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Journal of Solid State Chemistry 127 (1996) 211-221 |
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Polymorphism and superstructure in Ba Co S2-d |
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_cod_database_code 1005030 |
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_database_code_amcsd 0013911 |
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6.4390 6.4909 8.9379 90 90 90 Cmma |
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atom x y z occ |
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Ba1 0 .25 .1973 |
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Co1 0 .25 .5895 |
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S1 0 .25 .8433 |
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S2 .25 .5 .5 .84 |
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F5 Fe H8 N2 |
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Croguennec L, Deniard P, Brec R, Couzi M, Sourisseau C, Fourquet J, Calage Y |
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Journal of Solid State Chemistry 131 (1997) 189-197 |
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Structural and spectroscopic evidence for hydrogen bonding induced (N |
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H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature |
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_cod_database_code 1000445 |
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_database_code_amcsd 0013924 |
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6.3385 7.6191 11.0298 90 90 90 Pnma |
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atom x y z |
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N1 .428 .25 .1958 |
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N2 .510 .25 .8584 |
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Fe1 0 0 0 |
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F1 .0880 .25 .0082 |
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F2 .2271 .0521 .4367 |
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F3 .1051 .5265 .1595 |
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F5 Fe H8 N2 |
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Croguennec L, Deniard P, Brec R, Couzi M, Sourisseau C, Fourquet J, Calage Y |
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Journal of Solid State Chemistry 131 (1997) 189-197 |
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Structural and spectroscopic evidence for hydrogen bonding induced (N |
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H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature |
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_cod_database_code 1000446 |
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_database_code_amcsd 0013925 |
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6.3269 7.6076 10.9802 90 90 90 Pnma |
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atom x y z |
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N1 .442 .25 .198 |
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N2 .512 .25 .854 |
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Fe1 0 0 0 |
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F1 .081 .25 -.002 |
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F2 .225 .045 .442 |
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F3 .102 .546 .163 |
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H1 .426 .3573 .872 |
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H2 .64 .25 .90 |
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H3 .55 .25 .766 |
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P0.2 S2 V |
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Brec R, Ouvrard G, Freour R, Rouxel J, Soubeyroux J |
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Materials Research Bulletin 18 (1983) 689-696 |
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Neutron and x-ray diffraction study of layered P0.2 V S2 |
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_cod_database_code 1008782 |
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_database_code_amcsd 0016657 |
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3.270 3.270 5.956 90 90 120 P-3m1 |
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atom x y z occ |
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V1 0 0 0 |
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S1 1/3 2/3 .7501 |
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P1 0 0 .2754 .1 |
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P0.17 S2 V |
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Brec R, Ouvrard G, Freour R, Rouxel J, Soubeyroux J |
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Materials Research Bulletin 18 (1983) 689-696 |
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Neutron and x-ray diffraction study of layered P0.2 V S2 |
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_cod_database_code 1008783 |
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_database_code_amcsd 0016658 |
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3.268 3.268 5.939 90 90 120 P-3m1 |
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atom x y z occ |
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V1 0 0 0 |
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S1 1/3 2/3 .767 |
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P1 0 0 .269 .085 |
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P0.17 S2 V |
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Brec R, Ouvrard G, Freour R, Rouxel J, Soubeyroux J |
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Materials Research Bulletin 18 (1983) 689-696 |
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Neutron and x-ray diffraction study of layered P0.2 V S2 |
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_cod_database_code 1008784 |
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_database_code_amcsd 0016659 |
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3.268 3.268 5.936 90 90 120 P-3m1 |
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atom x y z occ |
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V1 0 0 0 |
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S1 1/3 2/3 .767 |
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P1 0 0 .270 .085 |
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Nevskite |
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Gaudin E, Jobic S, Evain M, Brec R, Rouxel J |
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Materials Research Bulletin 30 (1995) 549-561 |
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Charge balance in some BixSey phases through atomic structure determination |
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and band structure calculations |
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Locality: synthetic |
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_database_code_amcsd 0014372 |
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4.212 4.212 22.942 90 90 120 P-3m1 |
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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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Bi1 1/3 2/3 .0419 .74 .023 .024 .024 .037 .0122 0 0 |
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Se1' 1/3 2/3 .0419 .26 .023 .024 .024 .037 .0122 0 0 |
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Se1 0 0 .1279 .013 .018 .018 .004 .009 0 0 |
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Bi2 2/3 1/3 .2041 .023 .017 .017 .035 .0087 0 0 |
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Se2 1/3 2/3 .2797 .013 .012 .012 .014 .006 0 0 |
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Bi 0 0 .3727 .009 .009 .009 .007 .0048 0 0 |
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Se3 2/3 1/3 .4404 .72 .021 .019 .019 .025 .0098 0 0 |
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Bi3' 2/3 1/3 .4404 .28 .021 .019 .019 .025 .0098 0 0 |
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