|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Nevskite |
 |
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
