American Mineralogist Crystal Structure Database

13 matching records for this search.

Ba6 Ni25 S27
 
Gelabert M, Ho M, Malik A, DiSalvo F, Deniard P, Brec R
 
Chemistry - A European Journal 3 (1997) 1884-1889
Structure and properties of Ba6 Ni25 S27
_cod_database_code 1005034
_database_code_amcsd 0012194
10.0565 10.0565 10.0565 90 90 90 Pm3m
atom     x     y     z
Ba1     .5    .5 .1945
Ni1      0     0     0
Ni2  .1360 .3562 .1360
S1      .5    .5    .5
S2       0 .2377     0
S3   .2822 .2822 .2822
S4       0    .5 .2416
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Ce K3 P2 S8
 
Gauthier G, Jobic S, Brec R, Rouxel J
 
Inorganic Chemistry 37 (1998) 2332-2333
K3 Ce P2 S8: a new cerium thiophosphate with one-dimensional anionic chains
_cod_database_code 1008883
_database_code_amcsd 0016750
9.121 17.02399 9.491 90 90.25 90 P2_1/c
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce1  .77264 .01341 .02895  .0142  .0137  .0175 -.0002  .0049  .0001
P1    .5229  .0991  .7773  .0131  .0154  .0193  .0013  .0073  .0013
P2    .0072  .1027  .2464  .0173   .017  .0174 -.0012  .0053 -.0033
S1    .9499  .0154  .7451  .0312  .0174  .0274 -.0008  .0036 -.0002
S2    .1266  .1740  .3678   .033   .028   .036 -.0091  .0004 -.0121
S3    .4614  .0201  .1827  .0191  .0146  .0248 -.0009  .0032 -.0008
S4    .6625  .1574  .9084  .0296  .0150   .029 -.0023 -.0027 -.0006
S5    .7900  .1179  .2791  .0177   .033  .0242  .0034  .0095 -.0041
S6    .0382  .1254  .0361   .025   .023  .0210  .0060  .0105  .0028
S7    .5658  .1264  .5762   .030   .032  .0175  .0027  .0088  .0059
S8    .3135  .1297  .8248  .0188   .023   .039  .0050  .0158  .0099
K1    .2709  .0277  .5144  .0336   .030  .0285 -.0011 -.0050  .0013
K2    .8811  .2042  .6253   .048   .032   .075 -.0114   .028  -.006
K3    .3863  .2118  .1340   .088   .035   .079  -.025   .051  -.025
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K2 Ni3 S4
 
Elder S, Jobic S, Brec R, Gelabert M, DiSalvo F
 
Journal of Alloys and Compounds 235 (1996) 135-142
Structural and electronic properties of K2 Ni3 S4, a pseudo-two
dimensional compound with a honeycomb-like arrangement
_cod_database_code 1005023
_database_code_amcsd 0012775
5.723 10.040 26.05899 90 90 90 *Fddd
.125 .125 .125
atom     x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni1   .125   .125   .125  .0127  .0082  .0143      0      0      0
Ni2   .375   .375 .12443  .0111  .0076  .0139 -.0010      0      0
K1    .625   .125 .04451   .023   .020   .022  -.002      0      0
S1   .1292 -.0413 .06876  .0160  .0107  .0143   .000  .0002 -.0006
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Ce3 I S8 Si2
 
Gauthier G, Kawasaki S, Jobic S, Macaudiere P, Brec R, Rouxel J
 
Journal of Alloys and Compounds 275 (1998) 46-49
Synthesis and structure of the first cerium iodothiosilicate: Ce3 (Si S4)2 I
_cod_database_code 1008894
_database_code_amcsd 0016761
15.9634 7.8502 10.8664 90 97.931 90 C2/c
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce1  .19688 .12029 .68020  .0083  .0116  .0081  .0012  .0015  .0007
Ce2      .5 .09620    .75  .0055  .0146  .0141      0  .0020      0
I1        0 .98401    .25  .0107  .0150  .0396      0  .0105      0
Si1   .1596  .4628  .0292  .0070   .012   .011  .0005  .0017  .0014
S1    .1446  .2557  .1463  .0095  .0125   .014  .0012  .0039  .0028
S2   .28161  .5690  .0857  .0071  .0152   .011 -.0019  .0007  .0010
S3    .0682  .6538  .0426  .0075  .0125   .015  .0002  .0000 -.0020
S4    .1501  .3994  .8395  .0095  .0142   .010  .0013  .0012 -.0015
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Ce3 I S8 Si2
 
Gauthier G, Kawasaki S, Jobic S, Macaudiere P, Brec R, Rouxel J
 
Journal of Materials Chemistry 8 (1998) 179-186
Characterization of Ce3 (Si S4)2 I, a compound with a new structure type
_cod_database_code 1008901
_database_code_amcsd 0016768
15.9634 7.8502 10.8664 90 97.931 90 C2/c
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce1  .19688 .12029 .68020  .0083  .0116  .0081  .0012  .0015  .0007
Ce2      .5 .09620    .75  .0055  .0146  .0141      0  .0020      0
I1        0 .98401    .25  .0107  .0150  .0396      0   .105      0
Si1   .1596  .4628  .0292  .0070   .012   .011  .0005  .0017  .0014
S1    .1446  .2557  .1463  .0095  .0125   .014  .0012  .0039  .0028
S2   .28161  .5690  .0857  .0071  .0152   .011 -.0019  .0007  .0010
S3    .0682  .6538  .0426  .0075  .0125   .015  .0002  .0000 -.0020
S4    .1501  .3994  .8395  .0095  .0142   .010  .0013  .0012 -.0015
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Ba Co S2
 
Gelabert M, Brese N, DiSalvo F, Jobic S, Deniard P, Brec R
 
Journal of Solid State Chemistry 127 (1996) 211-221
Polymorphism and superstructure in Ba Co S2-d
_cod_database_code 1005029
_database_code_amcsd 0013910
4.568 4.568 8.942 90 90 90 *P4/nmm
.25 -.25 0
atom   x   y     z
Ba1  .25 .25 .6975
Co1  .25 .25 .0933
S1   .25 .25 .3488
S2   .75 .25     0
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Ba Co S1.84
 
Gelabert M, Brese N, DiSalvo F, Jobic S, Deniard P, Brec R
 
Journal of Solid State Chemistry 127 (1996) 211-221
Polymorphism and superstructure in Ba Co S2-d
_cod_database_code 1005030
_database_code_amcsd 0013911
6.4390 6.4909 8.9379 90 90 90 Cmma
atom   x   y     z occ
Ba1    0 .25 .1973
Co1    0 .25 .5895
S1     0 .25 .8433
S2   .25  .5    .5 .84
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F5 Fe H8 N2
 
Croguennec L, Deniard P, Brec R, Couzi M, Sourisseau C, Fourquet J, Calage Y
 
Journal of Solid State Chemistry 131 (1997) 189-197
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature
_cod_database_code 1000445
_database_code_amcsd 0013924
6.3385 7.6191 11.0298 90 90 90 Pnma
atom     x     y     z
N1    .428   .25 .1958
N2    .510   .25 .8584
Fe1      0     0     0
F1   .0880   .25 .0082
F2   .2271 .0521 .4367
F3   .1051 .5265 .1595
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F5 Fe H8 N2
 
Croguennec L, Deniard P, Brec R, Couzi M, Sourisseau C, Fourquet J, Calage Y
 
Journal of Solid State Chemistry 131 (1997) 189-197
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature
_cod_database_code 1000446
_database_code_amcsd 0013925
6.3269 7.6076 10.9802 90 90 90 Pnma
atom    x     y     z
N1   .442   .25  .198
N2   .512   .25  .854
Fe1     0     0     0
F1   .081   .25 -.002
F2   .225  .045  .442
F3   .102  .546  .163
H1   .426 .3573  .872
H2    .64   .25   .90
H3    .55   .25  .766
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P0.2 S2 V
 
Brec R, Ouvrard G, Freour R, Rouxel J, Soubeyroux J
 
Materials Research Bulletin 18 (1983) 689-696
Neutron and x-ray diffraction study of layered P0.2 V S2
_cod_database_code 1008782
_database_code_amcsd 0016657
3.270 3.270 5.956 90 90 120 P-3m1
atom   x   y     z occ
V1     0   0     0
S1   1/3 2/3 .7501
P1     0   0 .2754  .1
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P0.17 S2 V
 
Brec R, Ouvrard G, Freour R, Rouxel J, Soubeyroux J
 
Materials Research Bulletin 18 (1983) 689-696
Neutron and x-ray diffraction study of layered P0.2 V S2
_cod_database_code 1008783
_database_code_amcsd 0016658
3.268 3.268 5.939 90 90 120 P-3m1
atom   x   y    z  occ
V1     0   0    0
S1   1/3 2/3 .767
P1     0   0 .269 .085
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P0.17 S2 V
 
Brec R, Ouvrard G, Freour R, Rouxel J, Soubeyroux J
 
Materials Research Bulletin 18 (1983) 689-696
Neutron and x-ray diffraction study of layered P0.2 V S2
_cod_database_code 1008784
_database_code_amcsd 0016659
3.268 3.268 5.936 90 90 120 P-3m1
atom   x   y    z  occ
V1     0   0    0
S1   1/3 2/3 .767
P1     0   0 .270 .085
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Nevskite
Download hom/nevskite.pdf
Gaudin E, Jobic S, Evain M, Brec R, Rouxel J
 
Materials Research Bulletin 30 (1995) 549-561
Charge balance in some BixSey phases through atomic structure determination
and band structure calculations
Locality: synthetic
_database_code_amcsd 0014372
4.212 4.212 22.942 90 90 120 P-3m1
atom   x   y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  1/3 2/3 .0419 .74 .023   .024   .024   .037  .0122      0      0
Se1' 1/3 2/3 .0419 .26 .023   .024   .024   .037  .0122      0      0
Se1    0   0 .1279     .013   .018   .018   .004   .009      0      0
Bi2  2/3 1/3 .2041     .023   .017   .017   .035  .0087      0      0
Se2  1/3 2/3 .2797     .013   .012   .012   .014   .006      0      0
Bi     0   0 .3727     .009   .009   .009   .007  .0048      0      0
Se3  2/3 1/3 .4404 .72 .021   .019   .019   .025  .0098      0      0
Bi3' 2/3 1/3 .4404 .28 .021   .019   .019   .025  .0098      0      0
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Total number of retrieved datasets: 13
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