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Gd0.957 S |
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Rouxel J, Moelo Y, Lafond A, DiSalvo F, Meerschaut A, Roesky R |
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Inorganic Chemistry 33 (1994) 3358-3363 |
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Role of vacancies in misfit layered compounds: the case of the |
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gadolinium chromium sulfide compound |
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_cod_database_code 1005015 |
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_database_code_amcsd 0012710 |
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5.454 5.8098 21.461 90 90 90 Cmca |
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atom x y z occ |
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Gd1 0 .1631 .17048 .957 |
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S1 .5 .161 .1998 |
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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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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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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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Nb Se3 |
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Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P |
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Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 |
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Charge density waves in Nb Se3 at 145 K: Crystal structures x-ray and |
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electron diffraction studies |
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_cod_database_code 1009037 |
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_database_code_amcsd 0016898 |
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10.009 3.4805 15.629 90 109.47 90 P2_1/m |
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atom x y z |
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Nb1 .6532 .25 .1185 |
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Nb2 .3162 .75 .2059 |
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Nb3 .2942 .25 .4613 |
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Se1 .4421 .75 .0665 |
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Se2 .8344 .75 .0877 |
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Se3 .8035 .75 .2390 |
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Se4 .1644 .25 .0869 |
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Se5 .1788 .25 .2759 |
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Se6 .5273 .25 .2488 |
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Se7 .0826 .75 .4246 |
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Se8 .4441 .75 .4054 |
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Se9 .2443 .75 .5755 |
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| Download AMC data (View Text File)
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Nb Se3 |
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Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P |
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Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 |
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Charge density waves in Nb Se3 at 145 K: Crystal structures X-Ray and |
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electron diffraction studies |
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_cod_database_code 1009061 |
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_database_code_amcsd 0016922 |
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9.984 3.4831 15.591 90 109.47 90 P2_1/m |
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atom x y z |
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Nb1 .652 .25 .1177 |
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Nb2 .687 .25 .7946 |
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Nb3 .296 .25 .4611 |
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Se1 .556 .25 .9336 |
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Se2 .17 .25 .9124 |
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Se3 .197 .25 .7617 |
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Se4 .162 .25 .0861 |
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Se5 .178 .25 .277 |
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Se6 .53 .25 .2507 |
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Se7 .915 .25 .5748 |
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Se8 .557 .25 .5939 |
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Se9 .755 .25 .4234 |
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| Download AMC data (View Text File)
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Cr0.5 Cu0.5 P S3 |
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Colombet P, Leblanc A, Danot M, Rouxel J |
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Journal of Solid State Chemistry 41 (1982) 174-184 |
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Structural aspects and magnetic properties of the lamellar compound |
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Cu0.5 Cr0.5 P S3 |
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_cod_database_code 1000460 |
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_database_code_amcsd 0013464 |
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5.916 10.246 13.415 90 107.09 90 C2/c |
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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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S1 .2471 .1823 .3736 .0085 .0149 .0168 .0041 .0067 .0062 |
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S2 .2656 .1724 .8736 .0114 .0135 .0162 .0056 .0076 .0062 |
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S3 .7240 .9956 .3757 .0092 .0094 .0176 .0022 -.0027 -.0011 |
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P1 .0533 .3319 .8344 .0061 .0093 .0109 -.0002 .0021 -.0002 |
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Cr1 0 .3351 .25 .0053 .0082 .0108 -.0054 .0022 .0015 |
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Cu1 .0607 .0021 .3482 .33 .0241 .0127 .1709 .0000 .051 -.0006 |
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Cu2 .4966 .5020 .2670 .17 .0448 .0503 .0888 -.0022 .0384 .0007 |
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| Download AMC data (View Text File)
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Nb O4 Se3 Sm3 |
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Meerschaut A, Boyer C, Lafond A, Cario L, Rouxel J |
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Journal of Solid State Chemistry 136 (1998) 122-126 |
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Synthesis and structure determination of Sm3 Nb Se3 O4 |
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_cod_database_code 1009067 |
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_database_code_amcsd 0016928 |
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6.8943 7.7529 14.7644 90 90 90 Pnma |
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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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Sm1 .78130 .25 .58276 .0050 .0059 .0059 0 .00038 0 |
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Sm2 .21486 -.00680 .65383 .0055 .0065 .0084 -.00004 .00039 -.00025 |
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Nb1 .82588 .75 .56850 .0059 .0068 .0047 0 .0004 0 |
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Se1 .49523 .25 .72884 .0055 .0096 .0070 0 -.0008 0 |
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Se2 .55039 .75 .70307 .0057 .0086 .0074 0 -.0004 0 |
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Se3 .5 0 .5 .0190 .0371 .0107 -.0208 .0069 -.0101 |
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O1 .8575 .75 .4394 .009 .004 .005 0 -.002 0 |
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O2 .8854 -.0287 .6132 .006 .014 .017 .001 -.004 .000 |
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O3 .1323 .75 .5694 .004 .010 .011 0 -.001 0 |
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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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| |
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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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| Download AMC data (View Text File)
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|
| |
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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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| Download AMC data (View Text File)
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|
| |
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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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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