|
RbAlF4 |
| |
Fourquet J, Plet F, de Pape R |
 |
Acta Crystallographica B36 (1980) 1997-2000 |
|
RbAlF4: Structure of Its beta Metastable Form and Description of |
|
the Mechanism of Its Irreversible and Topotactic Phase Transition |
|
beta to alpha |
|
_cod_database_code 1000175 |
|
_database_code_amcsd 0009714 |
|
11.666 11.666 12.551 90 90 90 I-4c2 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Rb1 0 0 .25 .0158 .0158 .0241 .0061 0 0 |
|
Rb2 .3415 .8404 .6881 .0320 .0174 .0226 -.0059 .0104 .0027 |
|
Al1 .5 0 0 .0063 .0063 .0106 -.0013 0 0 |
|
Al2 .7926 .0763 .0007 .0059 .0061 .0116 .0004 .0045 .0059 |
|
F1 .3445 .0011 .0015 .0082 .0119 .0285 -.0022 .0083 .0110 |
|
F2 .1419 .0667 .0012 .0108 .0075 .0398 .0025 -.0066 .0062 |
|
F3 .0777 .2061 .1385 .0351 .0181 .0233 -.0019 .0010 -.0062 |
|
F4 -.0801 -.2111 -.1400 .0198 .0178 .0024 -.0041 -.0014 .0048 |
|
F5 .2184 -.2816 .5 .0099 .0099 .0281 .0006 .0019 -.0019 |
|
F6 0 .5 .1379 .0081 .0401 .0096 -.0103 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
KAlF4 |
| |
Mouet J, Pannetier J, Fourquet J |
|
Acta Crystallographica B37 (1981) 32-34 |
|
The Room-Temperature Structure of Potassium Tetrafluoroaluminate |
|
_cod_database_code 1000166 |
|
_database_code_amcsd 0009729 |
|
5.043 5.043 6.164 90 90 90 P4/mbm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0192 .0192 .0407 .0004 0 0 |
|
Al 0 0 0 .0059 .0059 .0137 0 0 0 |
|
F1 .2989 -.2011 0 .0076 .0076 .0550 .0018 0 0 |
|
F2 0 0 .2842 .0347 .0347 .0123 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
TlNb2O5F |
| |
Ory G, Fourquet J, Jacoboni C, Miranday J, de Pape R |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 273 (1971) 747-750 |
|
Localisation des cations monovalents dans les pyrochlores A B2 X6 |
|
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions |
|
cristallohraphique dans le cas du thallium |
|
_cod_database_code 1000169 |
|
_database_code_amcsd 0012287 |
|
10.506 10.506 10.506 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Tl1 .413 .413 .413 .25 |
|
Nb1 0 0 0 |
|
O1 .322 .125 .125 .8333 |
|
F1 .322 .125 .125 .1667 |
|
|
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|
| |
|
F2 Nb O4 Ti Tl |
| |
Ory G, Fourquet J, Jacoboni C, Miranday J, de Pape R |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 273 (1971) 747-750 |
|
Localisation des cations monovalents dans les pyrochlores A B2 X6 |
|
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions |
|
cristallographiques dans le cas du thallium |
|
_cod_database_code 1000170 |
|
_database_code_amcsd 0012288 |
|
10.365 10.365 10.365 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Tl1 .410 .410 .410 .25 |
|
Ti1 0 0 0 .5 |
|
Nb1 0 0 0 .5 |
|
O1 .315 .125 .125 .6667 |
|
F1 .315 .125 .125 .3333 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F O5 Ti Tl W |
| |
Ory G, Fourquet J, Jacoboni C, Miranday J, de Pape R |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 273 (1971) 747-750 |
|
Localisation des cations monovalents dans les pyrochlores A B2 X6 |
|
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions |
|
cristallographiques dans le cas du thallium |
|
_cod_database_code 1000171 |
|
_database_code_amcsd 0012289 |
|
10.241 10.241 10.241 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Tl1 .405 .405 .405 .25 |
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Ti1 0 0 0 .5 |
|
W1 0 0 0 .5 |
|
O1 .320 .125 .125 .8333 |
|
F1 .320 .125 .125 .1667 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F Nb2 O5 Rb |
| |
Ory G, Fourquet J, Jacoboni C, Miranday J, de Pape R |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 273 (1971) 747-750 |
|
Localisation des cations monovalents dans les pyrochlores A B2 X6 |
|
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions |
|
cristallographiques dans le cas du thallium |
|
_cod_database_code 1000172 |
|
_database_code_amcsd 0012290 |
|
10.492 10.492 10.492 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Rb1 .352 .352 .352 .25 |
|
Nb1 0 0 0 |
|
O1 .326 .125 .125 .8333 |
|
F1 .326 .125 .125 .1667 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cs F Nb2 O5 |
| |
Ory G, Fourquet J, Jacoboni C, Miranday J, de Pape R |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 273 (1971) 747-750 |
|
Localisation des cations monovalents dans les pyrochlores A B2 X6 |
|
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions |
|
cristallographiques dans le cas du thallium |
|
_cod_database_code 1000173 |
|
_database_code_amcsd 0012291 |
|
10.525 10.525 10.525 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ |
|
Cs1 .385 .385 .385 .25 |
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Nb1 0 0 0 |
|
O1 .318 .125 .125 .8333 |
|
F1 .318 .125 .125 .1667 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al2(OHF)3*H2O |
| |
Fourquet J, Riviere M, Le Bail A, Nygrens M, Grins J |
| |
European Journal of Solid State and Inorganic Chemistry 25 (1988) 535-540 |
|
Crystal structure and protonic conductivity of pyrochlore phases |
|
Al2((OH)1-xFx)6*H2O and Al2((OH)1-xFx)6 (x=0.5) |
|
_cod_database_code 1000086 |
|
_database_code_amcsd 0012521 |
|
9.8614 9.8614 9.8614 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Al 0 0 0 |
|
O1 .3159 .125 .125 .46 |
|
F1 .3159 .125 .125 .54 |
|
H1 .399 .125 .125 .46 |
|
O2 .375 .375 .375 |
|
H2 .366 .366 .260 .167 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al2(OHF)3 |
| |
Fourquet J, Riviere M, Le Bail A, Nygrens M, Grins J |
| |
European Journal of Solid State and Inorganic Chemistry 25 (1988) 535-540 |
|
Crystal structure and protonic conductivity of pyrochlore phases |
|
Al2((OH)1-xFx)6*H2O and Al2((OH)1-xFx)6 (x=0.5) |
|
_cod_database_code 1000087 |
|
_database_code_amcsd 0012522 |
|
9.7490 9.7490 9.7490 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Al 0 0 0 |
|
O .3166 .125 .125 .5 |
|
F .3166 .125 .125 .5 |
|
H .405 .125 .125 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba F5 Fe H2 O |
| |
Fourquet J, Duroy H |
| |
European Journal of Solid State and Inorganic Chemistry 26 (1989) 413-418 |
|
Crystal Structures of Ba Fe F5 * H2 O |
|
_cod_database_code 1000481 |
|
_database_code_amcsd 0012527 |
|
10.314 7.317 13.463 90 90 90 Pbcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .3696 .0729 .8796 .0139 .0112 .0120 -.0006 .0008 -.0006 |
|
Fe1 .2590 .2379 .1304 .0109 .0071 .0103 .0005 -.0013 .0005 |
|
F1 .4001 .1774 .6858 .0134 .0192 .0207 .0071 -.0047 .0005 |
|
F2 .3037 .7707 .9967 .0221 .0168 .0137 -.0036 .0028 .0018 |
|
F3 .1822 .2885 .7641 .0260 .0220 .0132 .0002 .0036 -.0063 |
|
F4 .4189 .1526 .0740 .0151 .0148 .0216 .0036 .0046 .0011 |
|
F5 .1804 .0071 .6289 .0172 .0065 .0369 -.0030 -.0027 .0007 |
|
O1 .4081 .4628 .8936 .0269 .0226 .0595 -.0015 .0107 -.0034 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K(H3O)2AlF6 |
| |
Rousseau J, Boulard B, Duroy H, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 27 (1990) 913-924 |
|
K(H3O)2AlF6: ESR, infrared and Raman spectroscopy studies |
|
_cod_database_code 1000299 |
|
_database_code_amcsd 0012539 |
|
8.6472 8.6472 8.6472 90 90 90 Pa3 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 0 .0201 .0201 .0201 .0025 .0025 .0025 |
|
Al .5 0 0 .0117 .0117 .0117 .0012 .0012 .0012 |
|
F .4401 .1944 .0486 .0210 .0130 .0259 .0017 .0070 -.0012 |
|
O .1970 .1970 .1970 .0248 .0248 .0248 .0085 .0085 .0085 |
|
H .2887 .1989 .1520 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba F4 O Ti |
| |
Crosnier M, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 199-206 |
|
Synthesis and crystal structure of BaTiOF4 |
|
_cod_database_code 1000332 |
|
_database_code_amcsd 0012550 |
|
5.1719 13.7555 5.5178 90 90 90 Pbcm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .2430 .0939 .25 .0122 .0094 .0104 .0009 0 0 |
|
Ti1 .1887 .8234 .25 .0087 .0067 .0064 .0002 0 0 |
|
F1 .6812 .4190 .4869 .0215 .0115 .0135 .0013 .0061 -.0022 |
|
F2 .4888 .2652 .25 .0104 .0182 .0179 -.0037 0 0 |
|
F3 .1006 .4122 .25 .0134 .0117 .0156 -.0042 0 0 |
|
O1 -.0504 .25 0 .0115 .0125 .0086 0 0 -.0018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CsAlF4 |
| |
Bentrup U, Le Bail A, Duroy H, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 371-381 |
|
Polymorphism of CsAlF4. Synthesis and structure of two new crystalline forms |
|
_cod_database_code 1000106 |
|
_database_code_amcsd 0012552 |
|
11.8101 11.8101 13.3741 90 90 90 I-4c2 |
|
atom x y z |
|
Cs1 0 0 .25 |
|
Cs2 .3391 .8414 .6850 |
|
Al1 .5 0 0 |
|
Al2 .7927 .0764 .006 |
|
F1 .3445 -.0004 .011 |
|
F2 .1398 .0717 .0115 |
|
F3 .072 .219 .131 |
|
F4 .920 .801 .872 |
|
F5 .2156 .7156 .5 |
|
F6 0 .5 .1338 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CsAlF4 |
| |
Bentrup U, Le Bail A, Duroy H, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 371-381 |
|
Polymorphism of CsAlF4. Synthesis and structure of two new crystalline forms |
|
_cod_database_code 1000107 |
|
_database_code_amcsd 0012553 |
|
10.5576 6.7500 17.5954 90 90 90 Pnma |
|
atom x y z |
|
Cs1 .1920 .25 .8179 |
|
Cs2 .3776 .25 .0413 |
|
Cs3 .0664 .25 .2286 |
|
Al1 .2626 .75 .9208 |
|
Al2 0 0 0 |
|
Al3 .2937 .25 .6299 |
|
F1 .2037 .048 .6599 |
|
F2 .2900 .25 .3257 |
|
F3 .2254 .25 .5321 |
|
F4 .4432 .75 .5081 |
|
F5 .3686 .070 .4415 |
|
F6 .4155 .435 .5810 |
|
F7 .3995 .25 .7109 |
|
F8 .3684 .570 .9144 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba F5.5 H1.5 Nb O1.5 |
| |
Crosnier-Lopez M, Duroy H, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 549-556 |
|
BaNbF7-x(OH)x: preparation and crystal structure |
|
_cod_database_code 1000342 |
|
_database_code_amcsd 0012578 |
|
9.9259 9.9259 9.9259 90 90 90 Pa3 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Nb1 .2234 .2234 .2234 .0091 .0091 .0091 .0004 .0004 .0004 |
|
Ba1 .5 .5 .5 .0134 .0134 .0134 .0012 .0012 .0012 |
|
Ba2 0 0 0 .0108 .0108 .0108 .0001 .0001 .0001 |
|
F1 .2570 .4443 .6162 .7857 .0170 .0148 .0144 -.0017 .0026 .0034 |
|
O1 .2570 .4443 .6162 .2143 .0170 .0148 .0144 -.0017 .0026 .0034 |
|
F2 .3627 .2220 .6028 .7857 .0142 .0261 .0158 .0071 -.0014 -.0032 |
|
O2 .3627 .2220 .6028 .2143 .0142 .0261 .0158 .0071 -.0014 -.0032 |
|
F3 .3351 .3351 .3351 .7857 .0220 .0220 .0220 -.0021 -.0021 -.0021 |
|
O3 .3351 .3351 .3351 .2143 .0220 .0220 .0220 -.0021 -.0021 -.0021 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F2 Na O2 V |
| |
Crosnier-Lopez M, Duroy H, Fourquet J, Abrabri M |
| |
European Journal of Solid State and Inorganic Chemistry 31 (1994) 957-965 |
|
Synthesis and crystal structure of Na V O2 F2 |
|
_cod_database_code 1000373 |
|
_database_code_amcsd 0012592 |
|
6.399 3.590 7.220 90 110.29 90 P2_1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .6349 .7429 .2086 .0195 .0384 .0190 -.0028 .0076 .0023 |
|
V1 .1387 .25 .2157 .0106 .0203 .0137 .0002 .0057 .0000 |
|
F1 .6214 .7366 .8816 .0105 .0398 .0195 -.0025 .0075 .0016 |
|
F2 .1391 .7272 .7577 .0142 .0356 .0287 .0013 .0130 .0013 |
|
O1 .9052 .2321 .8573 .0159 .0174 .0225 .0032 .0093 .0024 |
|
O2 .7135 .7521 .5572 .0234 .0501 .0143 -.0015 .0043 -.0014 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba3 F9 O Ta |
| |
Crosnier-Lopez M, Duroy H, Fourquet J, Laligant Y |
| |
European Journal of Solid State and Inorganic Chemistry 32 (1995) 457-468 |
|
Synthesis and crystal structure of Ba3 Ta O F9 |
|
_cod_database_code 1000393 |
|
_database_code_amcsd 0012597 |
|
5.9422 26.39499 5.9590 90 90 90 Cmcm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ta1 0 .16318 .25 .0291 .0261 .0229 0 0 0 |
|
Ba1 0 .31269 .25 .0535 .0179 .0561 0 0 0 |
|
Ba2 0 .55842 .25 .0182 .0185 .0239 0 0 0 |
|
Ba3 0 .94031 .25 .0245 .0221 .0165 0 0 0 |
|
O1 .246 0 0 .5 .0165 .0376 .0152 0 0 .0015 |
|
F1 .246 0 0 .5 .0165 .0376 .0152 0 0 0 |
|
F2 0 .0867 .25 .0951 .0323 .0793 0 0 0 |
|
F3 .228 .1390 .0232 .1300 .1286 .1078 -.0202 .0926 -.0142 |
|
F4 0 .4110 .25 .1557 .0266 .2365 0 0 0 |
|
F5 .151 .2187 .0961 .5 .1309 .0307 .1169 -.0136 .0752 .0063 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li2 O6 Te Ti |
| |
Crosnier M, Delarue E, Choisnet J, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 39 (1992) 321-332 |
|
Li^+^-H^+^ exchange on Li2TiTeO6 |
|
_cod_database_code 1000334 |
|
_database_code_amcsd 0012626 |
|
5.0743 4.9067 8.4083 90 90 90 Pnn2 |
|
atom x y z occ |
|
Li1 0 0 .599 |
|
Li2 0 .5 .742 |
|
Ti1 0 .5 .3066 .915 |
|
Te1 0 .5 .3066 .085 |
|
Te2 0 0 0 .915 |
|
Ti2 0 0 0 .085 |
|
O1 .153 .242 .159 |
|
O2 .681 .208 .976 |
|
O3 .828 .791 .815 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H1.68 Li0.32 O6 Te Ti |
| |
Crosnier M, Delarue E, Choisnet J, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 39 (1992) 321-332 |
|
Li^+^-H^+^ exchange on Li2TiTeO6 |
|
_cod_database_code 1000335 |
|
_database_code_amcsd 0012627 |
|
5.0098 4.7020 8.6118 90 90 90 Pnnm |
|
atom x y z occ |
|
Ti1 0 0 .362 .188 |
|
Ti2 0 .5 .2975 .312 |
|
Te1 0 0 0 |
|
O1 .183 .225 .1657 |
|
O2 .312 .749 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H1.68 Li0.32 O6 Te Ti |
| |
Crosnier M, Delarue E, Choisnet J, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 39 (1992) 321-332 |
|
Li^+^-H^+^ exchange on Li2TiTeO6 |
|
_cod_database_code 1000336 |
|
_database_code_amcsd 0012628 |
|
4.6861 4.6861 8.8707 90 90 90 P4_2nm |
|
atom x y z occ |
|
Te1 0 0 0 .885 |
|
Ti1 0 0 0 .115 |
|
Te2 0 0 .3481 .115 |
|
Ti2 0 0 .3481 .885 |
|
O1 .291 .291 .028 |
|
O2 .300 .300 .351 |
|
O3 .307 .307 .674 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al6 F34 Na2 Sr7 |
| |
Hemon-Ribaud A, Crosnier-Lopez M, Fourquet J, Courbion G |
| |
Journal of Fluorine Chemistry 68 (1994) 155-163 |
|
On new fluorides with the jarlite-type structure: crystal structures of |
|
Na2 Sr7 Al6 F34, Na2 Sr6 Zn Fe6 F34 and Ba7 Ga6 (F, OH)32 . 2H2O |
|
_cod_database_code 1000398 |
|
_database_code_amcsd 0013024 |
|
16.07199 10.822 7.258 90 101.23 90 C2/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr1 0 0 0 .0062 .0105 .0122 0 .0007 0 |
|
Sr2 .26095 0 .12281 .0097 .0097 .0128 0 .0027 0 |
|
Sr3 .14543 .30113 .30265 .0077 .0116 .0090 .0016 .0012 -.0003 |
|
Al1 .16876 0 .5441 .0082 .0065 .0060 0 .0018 0 |
|
Al2 .11009 .2428 .7991 .0067 .0074 .0061 .0004 .0020 .0001 |
|
Na1 0 .5 .5 .0078 .0104 .0088 0 .0033 0 |
|
Na2 0 .5 0 .0133 .0260 .0119 0 -.0017 0 |
|
F1 .3836 .1306 .0354 .149 .0102 .0110 -.0001 .0035 -.0025 |
|
F2 .4052 .1487 .3899 .0217 .0223 .0128 .0079 .0071 .0082 |
|
F3 .2783 .2409 .1883 .0083 .0154 .0132 -.0008 .0035 -.0001 |
|
F4 .1305 .1323 .9943 .0109 .0117 .0152 .0000 .0023 .0057 |
|
F5 .2312 .1165 .4570 .0143 .0161 .0174 -.0055 .0016 .0061 |
|
F6 .0002 .2210 .7955 .0077 .0210 .0171 .0013 .0026 -.0008 |
|
F7 .1066 .1171 .6292 .0124 .0203 .0251 .0047 -.0011 -.0146 |
|
F8 .2462 0 .7622 .0101 .0168 .0101 0 -.0011 0 |
|
F9 .1020 0 .3167 .0189 .0262 .0087 0 -.0020 0 |
|
F10 .4235 0 .7188 .0129 .0103 .0104 0 .0023 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al F3 |
| |
Daniel P, Bulou A, Rousseau M, Nouet J, Fourquet J, Leblanc M, Burriel R |
| |
Journal of Physics: Condensed Matter 2 (1990) 5663-5677 |
|
A study of the structural phase transitions in Al F3: X-ray powder |
|
diffraction, DSC and Raman scattering investigations of the lattice |
|
dynamics and phonon spectrum |
|
_cod_database_code 1000467 |
|
_database_code_amcsd 0013259 |
|
4.9305 4.9305 12.4462 90 90 120 R-3c |
|
atom x y z |
|
Al1 0 0 0 |
|
F1 .4275 0 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F4 Fe Rb |
| |
Moron M, Bulou A, Pique C, Fourquet J |
| |
Journal of Physics: Condensed Matter 2 (1990) 8269-8275 |
|
Structural phase transitions in Rb Fe F4: I.Powder and single crystal |
|
X-ray diffraction study of the room temperature phase |
|
_cod_database_code 1000439 |
|
_database_code_amcsd 0013260 |
|
7.6651 7.6316 6.2789 90 90 90 Pmab |
|
atom x y z |
|
Fe1 0 0 0 |
|
Rb1 .25 .2824 .5136 |
|
F1 0 .25 -.0711 |
|
F2 .25 -.0093 -.0630 |
|
F3 .0410 .0497 .2889 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F6 Fe2 Li |
| |
Fourquet J, LeSamedi E, Calage Y |
| |
Journal of Solid State Chemistry 77 (1988) 84-89 |
|
Le trirutile ordonne Li Fe2 F6: Croissance cristalline et etude structurale |
|
_cod_database_code 1000239 |
|
_database_code_amcsd 0013624 |
|
4.679 4.679 9.324 90 90 90 P4_2nm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li1 0 0 .6664 .0165 .0165 .0107 .0153 0 0 |
|
Fe1 0 0 .3339 .0079 .0079 .0077 -.0022 0 0 |
|
Fe2 0 0 0 .0077 .0077 .0070 -.0002 0 0 |
|
F1 .6938 .6938 .6568 .0122 .0122 .0081 -.0045 .0002 .0002 |
|
F2 .2914 .2914 .0026 .0128 .0128 .0121 -.0055 -.0017 -.0017 |
|
F3 .3053 .3053 .3440 .0148 .0148 .0124 -.0052 -.0018 -.0018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
AlF3 |
| |
LeBail A, Jacoboni C, LeBlanc M, de Pape R, Duroy H, Fourquet J |
| |
Journal of Solid State Chemistry 77 (1988) 96-101 |
|
Crystal structure of the metastable form of aluminium trifluoride |
|
beta-AlF3 and the gallium and indium homologs |
|
_cod_database_code 1000238 |
|
_database_code_amcsd 0013625 |
|
6.931 12.002 7.134 90 90 90 Cmcm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 0 .5 0 .0055 .0042 .0043 0 0 -.0002 |
|
Al2 .25 .25 0 .0040 .0057 .004 .0008 -.0005 -.0003 |
|
F1 0 .2125 .5257 .0040 .0107 .0112 0 0 .0010 |
|
F2 .3161 .1054 .9800 .0083 .0061 .0141 .0023 -.0012 -.0004 |
|
F3 0 .5177 .25 .0155 .0128 .0049 0 0 0 |
|
F4 .2297 .2352 .25 .0133 .0141 .0040 -.0002 0 0 |
|
|
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|
| |
|
F3 Ga H0.07 O0.07 |
| |
LeBail A, Jacoboni C, LeBlanc M, de Pape R, Duroy H, Fourquet J |
| |
Journal of Solid State Chemistry 77 (1988) 96-101 |
|
Crystal structure of the metastable form of aluminium trifluoride |
|
beta-Al F3 and the gallium and indium homologs |
|
_cod_database_code 1000475 |
|
_database_code_amcsd 0013626 |
|
7.210 12.398 7.333 90 90 90 Cmcm |
|
atom x y z occ |
|
Ga1 0 .5 0 |
|
Ga2 .25 .25 0 |
|
F1 0 .210 .539 |
|
F2 .320 .1067 .961 |
|
F3 0 .533 .25 |
|
F4 .216 .222 .25 |
|
O1 0 .06 .25 .22 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F4 Li2 Ni |
| |
Fourquet J, Duroy H, Leblanc M, Ferey G |
| |
Journal of Solid State Chemistry 78 (1989) 184-186 |
|
Li2 Ni F4: Hydrothermal Synthesis and Crystal Structure |
|
_cod_database_code 1000256 |
|
_database_code_amcsd 0013633 |
|
8.318 8.318 8.318 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li1 .125 .125 .125 |
|
Li2 .5 .5 .5 .5 .0094 .0094 .0094 -.0013 -.0013 -.0013 |
|
Ni1 .5 .5 .5 .5 .0094 .0094 .0094 -.0013 -.0013 -.0013 |
|
F1 .2577 .2577 .2577 .0108 .0108 .0108 -.0002 -.0002 -.0002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al F5 H2 K2 O |
| |
Fourquet J, Boulard B, Plet F |
| |
Journal of Solid State Chemistry 81 (1989) 35-39 |
|
K2 Al F5 H2 O: Location of Hydrogen Atoms by X-Ray Diffraction |
|
and Raman Spectroscopy Study |
|
_cod_database_code 1000262 |
|
_database_code_amcsd 0013660 |
|
9.200 8.119 7.486 90 90 90 Cmcm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .2862 .2128 .25 .0314 .0251 .0211 .0060 0 0 |
|
Al1 0 0 0 .0171 .0125 .0088 0 0 -.0003 |
|
F1 .1922 0 0 .0199 .0508 .0253 0 0 -.0133 |
|
F2 0 .2189 .0005 .0619 .0132 .0214 0 0 -.0016 |
|
F3 0 -.0012 .25 .0411 .0279 .0086 0 0 0 |
|
O1 0 .4636 .25 .0529 .0225 .0219 0 0 0 |
|
H1 0 .4030 .1566 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K2FeF5 |
| |
Le Bail A, Desert A, Fourquet J |
| |
Journal of Solid State Chemistry 84 (1990) 408-412 |
|
Reinvestigation of the structure of K2FeF5 |
|
_cod_database_code 1000090 |
|
_database_code_amcsd 0013675 |
|
7.4059 12.8771 20.4282 90 90 90 Pbcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 0 .0729 .25 .0164 .0162 .0147 0 .0013 0 |
|
K2 0 .5374 .25 .0189 .0164 .0293 0 -.0059 0 |
|
K3 .1593 .0216 .4163 .0252 .0290 .0174 .0073 -.0020 -.0035 |
|
K4 .1472 .7881 .1634 .0257 .0247 .0235 -.0062 -.0044 .0075 |
|
K5 .4886 .2321 -.0065 .0172 .0178 .0186 .0025 .0007 -.0021 |
|
Fe1 .6684 .002 .4219 .0089 .0099 .0091 -.0003 .0010 -.0001 |
|
Fe2 .3372 .8030 .3286 .0089 .0116 .0086 -.0006 .0004 -.0001 |
|
F1 -.0059 .1986 .1406 .0293 .0187 .0220 .0090 .0103 -.0014 |
|
F2 .4957 .9046 .3767 .0214 .0218 .0246 -.0079 -.0041 -.0072 |
|
F3 0 .5 0 .0206 .0289 .0187 .0002 -.0153 .0031 |
|
F4 0 .3218 .25 .0188 .0279 .0155 0 -.0116 0 |
|
F5 .2978 .2057 .2790 .0243 .0265 .0163 .0122 .0011 -.0036 |
|
F6 .2223 .8801 .0402 .0186 .0176 .0248 -.0043 -.0014 -.0040 |
|
F7 .4724 .1098 .1119 .0324 .0219 .0325 -.0126 -.0050 -.0077 |
|
F8 .1817 .9925 .1518 .0310 .0280 .0182 .0059 .0165 .0046 |
|
F9 .1791 .9098 .5299 .0258 .0263 .0185 -.0159 -.0020 -.0038 |
|
F10 .2070 .9199 .2966 .0242 .0247 .0254 .0128 -.0013 .0044 |
|
F11 .3098 .2986 .4038 .0209 .0350 .0146 .0080 -.0094 -.0031 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba2 F6 O Ti |
| |
Crosnier M, Fourquet J |
| |
Journal of Solid State Chemistry 99 (1992) 355-363 |
|
Synthesis and crystal structure of a new acentric oxyfluoride: |
|
Ba2TiOF6 |
|
_cod_database_code 1000341 |
|
_database_code_amcsd 0013740 |
|
11.446 9.304 7.252 90 126.67 90 Cc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 .1715 0 .0091 .0096 .0098 -.0020 .0056 -.0022 |
|
Ba2 .7016 .8779 .6567 .0091 .0091 .0086 -.0003 .0056 -.0008 |
|
Ti1 .3263 -.0065 .0856 .0088 .0087 .0100 .0006 .0057 .0014 |
|
F1 .2275 .1689 .9509 .0177 .0137 .0186 .0062 .0123 .0060 |
|
F2 .5133 .0870 .2648 .0137 .0152 .0221 -.0036 .0128 -.0056 |
|
F3 .4203 .8186 .2633 .0105 .0117 .0117 .0015 .0052 .0017 |
|
F4 .1445 .0941 .4787 .0113 .0142 .0156 .0001 .0085 .0004 |
|
F5 .8858 .9582 .1085 .0124 .0208 .0107 -.0036 .0040 .0032 |
|
F6 .1995 .3539 .2831 .0119 .0143 .0116 -.0043 .0050 -.0029 |
|
O1 .3321 .0641 .3653 .0242 .0159 .0102 -.0039 .0142 -.0029 |
|
|
| Download AMC data (View Text File)
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|
| |
|
AlF3 |
| |
Le Bail A, Fourquet J, Bentrup U |
| |
Journal of Solid State Chemistry 100 (1992) 151-159 |
|
t-AlF3: crystal structure determination from X-ray powder diffraction |
|
data. A new MX3 corner-sharing octahedra 3D network |
|
_cod_database_code 1000110 |
|
_database_code_amcsd 0013741 |
|
10.1843 10.1843 7.1738 90 90 90 *P4/nmm |
|
.25 -.25 0 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 0 0 0 .0131 .0131 .0163 .0043 -.0008 -.0008 |
|
Al2 .25 .9135 .3287 .0159 .0184 .0178 0 0 .0029 |
|
Al3 .25 .25 .4121 .0137 .0137 .0138 0 0 0 |
|
Al4 .25 .25 .9082 .0124 .0124 .0051 0 0 0 |
|
F1 .6216 .0524 .8390 .0182 .0174 .0154 .002 -.0001 .0044 |
|
F2 .25 .0781 .4105 .0315 .0275 .0176 0 0 -.0006 |
|
F3 .1215 .1215 .9089 .0205 .0205 .0143 -.0006 .0027 .0027 |
|
F4 .1267 .8733 .5 .0261 .0261 .0124 -.0069 .0014 .0014 |
|
F5 .75 .25 .2442 .0083 .0184 .0186 0 0 0 |
|
F6 .25 .25 .6633 .0112 .0112 .0301 0 0 0 |
|
F7 .25 .25 .1606 .0142 .0142 .0327 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba4Nb2O3F12 |
| |
Crosnier-Lopez M, Fourquet J |
| |
Journal of Solid State Chemistry 103 (1993) 131-138 |
|
Synthesis and crystal structure of Ba4Nb2O3F12 |
|
_cod_database_code 1000324 |
|
_database_code_amcsd 0013769 |
|
22.672 13.075 14.996 90 114.234 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) |
|
Ba1 .4155 .0063 .6119 .0140 .0088 .0120 .0005 .0069 .0002 |
|
Ba2 .4063 .1619 .3407 .0106 .0106 .0084 -.0006 .0032 .0009 |
|
Ba3 .4232 .6607 .6106 .0150 .0105 .0132 -.0013 .0088 -.0010 |
|
Ba4 .4172 .3319 .6114 .0113 .0087 .0098 -.0006 .0038 .0002 |
|
Ba5 .5870 .5058 .1434 .0127 .0103 .0090 .0002 .0029 .0006 |
|
Ba6 .7600 .3242 .1678 .0096 .0114 .0096 .0005 .0047 .0005 |
|
Nb1 .7628 .3614 .5871 .0110 .0105 .0069 -.0030 .0018 .0007 |
|
Nb2 .5610 .1662 .6026 .0086 .0106 .0072 -.0004 .0033 -.0003 |
|
Nb3 .7608 .0425 .1111 .0091 .0086 .0080 -.0005 .0038 -.0012 |
|
F1 .4568 .1653 .5386 .0102 .0156 .0117 -.0030 .0045 -.0023 |
|
F2 .5407 .1631 .4559 .0215 .0136 .0082 -.0006 .0068 -.0011 |
|
F3 .4568 .4953 .5473 .0163 .0134 .0109 -.0007 .0068 .0022 |
|
F4 .3683 .3344 .4102 .0160 .0152 .0147 -.0005 .0077 .0003 |
|
F5 .1751 .1394 .2873 .0191 .0112 .0164 .0002 .0007 .0024 |
|
F6 .3544 .1673 .6170 .0158 .0143 .0269 .0002 .0129 -.0004 |
|
F7 .2855 .3649 .5256 .0171 .0266 .0151 .0035 .0061 -.0095 |
|
F8 .4505 .3337 .2998 .0193 .0118 .0161 -.0003 .0087 .0003 |
|
F9 .3653 .8254 .6376 .0187 .0189 .0252 .009 .0145 .0079 |
|
F10 .6443 .4853 .3583 .0146 .0188 .0210 -.0071 .0076 .0018 |
|
F11 .2749 .4550 .2231 .0223 .0177 .0188 -.0012 .0086 .0065 |
|
F12 .5465 .3129 .5495 .0364 .0097 .0218 -.0011 .0131 -.0019 |
|
F13 .4316 -.0199 .4384 .0534 .0084 .0240 .0027 .0109 .0002 |
|
F14 .5 .4552 .75 .0505 .0234 .0228 0 -.0108 0 |
|
F15 .5441 .2553 .6994 .0206 .0548 .0143 .0077 .0054 -.0176 |
|
F16 .2812 .2219 .2056 .0196 .0203 .012 .0047 .0059 -.0043 |
|
F17 .4538 -.0699 .3037 .0263 .0511 .0190 -.0075 .0092 .0166 |
|
F18 .1894 .4717 .8149 .0306 .0143 .0176 .0037 .0122 .0067 |
|
F19 .5 .8852 .75 .0454 .0193 .0206 0 -.0075 0 |
|
O1 .1430 .3210 .1517 .0119 .0323 .0162 -.0010 .0031 .0004 |
|
O2 .2205 .4520 .0062 .0151 .0146 .0134 .0002 .0046 -.0073 |
|
O3 .1851 -.0993 .5659 .0122 .0646 .0285 .0058 .0078 .0258 |
|
O4 .3057 .1144 .3946 .0166 .0232 .0209 -.0058 .0088 .0018 |
|
O5 .25 .25 0 .1126 .0287 .0209 .0418 .0323 .0121 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F5 Fe K2 |
| |
Fourquet J, Duroy H |
| |
Journal of Solid State Chemistry 103 (1993) 353-358 |
|
K2FeF5: synthesis and crystal structure of a new form |
|
_cod_database_code 1000325 |
|
_database_code_amcsd 0013771 |
|
7.3591 23.0897 5.7054 90 90 90 Pbam |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .2983 .2610 0 .0189 .0146 .0213 .0041 0 0 |
|
K2 .1333 .0831 0 .0209 .0160 .0187 .0027 0 0 |
|
K3 .4469 .1683 .5 .0238 .0194 .0179 .0058 0 0 |
|
K4 .2293 .4881 .5 .0170 .0144 .0186 -.0018 0 0 |
|
Fe1 .1201 .4063 0 .0091 .0082 .0093 .0004 0 0 |
|
Fe2 .9558 .1556 .5 .0102 .0091 .0092 -.0009 0 0 |
|
F1 .8161 .2239 .5 .0309 .0119 .0292 .0071 0 0 |
|
F2 .1103 .1805 .2578 .0262 .0268 .0155 -.0111 0 0 |
|
F3 .2823 .3732 .7490 .0203 .0227 .0195 .0037 0 0 |
|
F4 .4652 .0678 .7591 .0169 .0183 .0151 -.0026 0 0 |
|
F5 .0526 .0783 .5 .024 .0162 .0266 .0100 0 0 |
|
F6 .5078 .1692 0 .0187 .0111 .0222 .0045 0 0 |
|
F7 .2819 .4704 0 .0190 .0126 .0258 -.0049 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba3 F12 H4 Nb2 O4 |
| |
Crosnier-Lopez M, Fourquet J |
| |
Journal of Solid State Chemistry 105 (1993) 92-99 |
|
Ba3Nb2O2F12.2H2O: Synthesis and crystal structure |
|
_cod_database_code 1000352 |
|
_database_code_amcsd 0013780 |
|
22.633 7.804 7.748 90 90 90 Cmc2_1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 .1050 0 .0137 .0188 .0112 0 0 -.0018 |
|
Ba2 .1951 .3097 .7887 .0119 .0120 .0100 .0010 .0001 .0002 |
|
Nb1 .8600 .7676 .7907 .0143 .0240 .0096 -.0101 -.0001 .0004 |
|
F1 .2970 .1532 .6368 .0147 .0211 .0106 -.0074 -.0023 -.0019 |
|
F2 .3867 .2905 .5405 .0149 .0227 .0158 -.0038 .0022 -.0021 |
|
F3 .4362 .3993 .7915 .0151 .0284 .0182 -.0105 -.0004 -.0021 |
|
F4 .3830 .2971 .0373 .0215 .0309 .0094 -.0104 -.0014 -.0040 |
|
F5 .2950 .1550 .9390 .0147 .0170 .0127 -.0035 .0009 .0003 |
|
F6 .3964 .0398 .7947 .0205 .0175 .0317 .0058 .0006 .0022 |
|
O1 .3120 .4595 .7848 .0210 .0084 .0244 .0019 -.0011 .0013 |
|
O2 .5 .7197 .6630 .0888 .0202 .0218 0 0 .0044 |
|
O3 .5 .0350 .4777 .0318 .0256 .0410 0 0 .0039 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba5 F20 H Nb3 O3 |
| |
Crosnier-Lopez M, Duroy H, Fourquet J |
| |
Journal of Solid State Chemistry 107 (1993) 211-217 |
|
Ba5Nb3O3F18(HF2): synthesis and crystal structure |
|
_cod_database_code 1000353 |
|
_database_code_amcsd 0013785 |
|
11.935 11.935 7.852 90 90 120 P6_3/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 0 0 .0226 .0226 .0082 .0113 0 0 |
|
Ba2 1/3 2/3 .25 .0099 .0099 .0151 .0050 0 0 |
|
Ba3 .6401 .5605 .25 .0123 .0128 .0109 .0068 0 0 |
|
Nb1 .2819 .3285 .25 .0135 .0096 .0110 .0031 0 0 |
|
F1 .3921 .4901 .0989 .0170 .0124 .0140 .0050 .0041 .0004 |
|
F2 .2434 .8359 .25 .0155 .0142 .0233 .0053 0 0 |
|
F3 .2261 .2776 .4900 .0196 .0175 .0126 .0070 .0019 .0020 |
|
O1 .1411 .1413 .25 .5 .0306 .0102 .0219 -.0071 0 0 |
|
F4 .1411 .1413 .25 .5 .0306 .0102 .0219 -.0071 0 0 |
|
O2 .7015 .1152 .25 .5 .0206 .0049 .0366 .0056 0 0 |
|
F5 .7015 .1152 .25 .5 .0206 .0049 .0366 .0056 0 0 |
|
F6 1/3 2/3 .8907 .0242 .0242 .0110 .0121 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al F5 Fe |
| |
Fourquet J, Calage Y, Bentrup U |
| |
Journal of Solid State Chemistry 108 (1994) 189-192 |
|
FeAlF5: Synthesis and crystal structure |
|
_cod_database_code 1000363 |
|
_database_code_amcsd 0013792 |
|
7.4289 6.203 3.5574 90 90 90 Immm |
|
atom x y z |
|
Fe1 0 0 0 |
|
Al1 0 .5 .5 |
|
F1 .742 0 0 |
|
F2 .5 0 .5 |
|
F3 0 .209 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cu F4 H9 Nb O6 |
| |
Crosnier-Lopez M, Duroy H, Fourquet J |
| |
Journal of Solid State Chemistry 108 (1994) 398-401 |
|
About the crystal structure of CuNb(OH,F)7*3H2O |
|
_cod_database_code 1000364 |
|
_database_code_amcsd 0013796 |
|
5.590 9.978 7.544 90 103.36 90 P2_1/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Nb1 .5 0 .5 .0241 .0222 .0166 -.0071 .0001 -.0061 |
|
Cu1 0 0 0 .0230 .0211 .0146 -.0109 .0064 -.0001 |
|
O1 .2287 .3748 .4232 .75 .0592 .0358 .0471 .0325 .0274 -.0018 |
|
O2 .1335 .6541 .3937 .75 .0656 .056 .0526 .0047 .0119 -.0068 |
|
O3 .2287 .3748 .4232 .125 .0592 .0358 .0471 .0325 .0274 -.0018 |
|
O4 .1335 .6541 .3937 .125 .0656 .056 .0526 .0047 .0119 -.0068 |
|
F1 .2287 .3748 .4232 .125 .0592 .0358 .0471 .0325 .0274 -.0018 |
|
F2 .1335 .6541 .3937 .125 .0656 .056 .0526 .0047 .0119 -.0068 |
|
O5 .2749 .1243 .5682 .625 .0479 .0446 .0278 -.0066 .0150 .0081 |
|
O6 .3628 .6451 .1159 .625 .0470 .0198 .0239 .0131 .0232 -.0051 |
|
F3 .2749 .1243 .5682 .375 .0479 .0446 .0278 -.0066 .0150 .0081 |
|
F4 .3628 .6451 .1159 .375 .0470 .0198 .0239 .0131 .0232 -.0051 |
|
F5 .7351 .4613 .2212 .0448 .0488 .0182 .0025 -.0082 .0007 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nb2 O7 Tl2 |
| |
Fourquet J, Duroy H, Lacorre P |
| |
Journal of Solid State Chemistry 114 (1995) 575-584 |
|
Tl2 Nb2 O6+x (0 |
|
_cod_database_code 1000387 |
|
_database_code_amcsd 0013839 |
|
10.6220 10.6220 10.6220 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Tl1 .5 .5 .5 .5 |
|
Tl2 .5 .5 .5 .5 |
|
Nb1 0 0 0 |
|
O1 .2925 .125 .125 |
|
O2 .375 .375 .375 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
La2.25 Li2 Nb1.25 O13 Ti2.75 |
| |
Crosnier-Lopez M, Bhuvanesh N, Duroy H, Fourquet J |
| |
Journal of Solid State Chemistry 145 (1999) 136-149 |
|
Irreversible electron-induced structural change during HREM imaging in |
|
lithium Ruddlesden-Popper phases in the series Li2 La(x) (Nb(2n-3x) |
|
Ti(3x-n) O(3n-1)) (n = 2,3,4) and Li2 Sr1.5 (Nb(3-x) Fe(x)) O(10-x) |
|
_cod_database_code 1000503 |
|
_database_code_amcsd 0013974 |
|
3.88 3.88 32.39999 90 90 90 I4/mmm |
|
atom x y z occ |
|
Nb1 0 0 .188 .3125 |
|
Ti1 0 0 .188 .6875 |
|
Nb2 0 0 .058 .3125 |
|
Ti2 0 0 .058 .6875 |
|
La1 .5 .5 0 .75 |
|
La2 .5 .5 .123 .75 |
|
O1 0 0 .244 |
|
O2 .5 0 .188 |
|
O3 0 0 .12 |
|
O4 .5 0 .058 |
|
O5 0 0 0 |
|
Li1 .5 0 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F Nb2 O5 Rb |
| |
Fourquet J, Jacoboni C, de Pape R |
| |
Materials Research Bulletin 8 (1973) 393-404 |
|
Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation |
|
A de nouvelles positions cristallographiques dans le groupe d'espace Fd3m |
|
_cod_database_code 1000493 |
|
_database_code_amcsd 0014229 |
|
10.492 10.492 10.492 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Rb1 .352 .352 .352 .125 |
|
Rb2 .398 .398 .398 .125 |
|
Nb1 0 0 0 |
|
O1 .326 .125 .125 .8333 |
|
F1 .326 .125 .125 .1667 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F Nb2 O5 Tl |
| |
Fourquet J, Jacoboni C, de Pape R |
| |
Materials Research Bulletin 8 (1973) 393-404 |
|
Les Pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation |
|
A de nouvelles positions cristallographiques dans les groupe d'espace Fd3m |
|
_cod_database_code 1000494 |
|
_database_code_amcsd 0014230 |
|
10.506 10.506 10.506 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Tl1 .413 .413 .413 .25 |
|
Nb1 0 0 0 |
|
O1 .322 .125 .125 .8333 |
|
F1 .322 .125 .125 .1667 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cs F Nb2 O5 |
| |
Fourquet J, Jacoboni C, de Pape R |
| |
Materials Research Bulletin 8 (1973) 393-404 |
|
Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation |
|
A de nouvelles positions cristallographiques dans les groupe d'espace Fd3m |
|
_cod_database_code 1000495 |
|
_database_code_amcsd 0014231 |
|
10.525 10.525 10.525 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Cs1 .365 .365 .365 .125 |
|
Cs2 .385 .385 .385 .125 |
|
Nb1 0 0 0 |
|
O1 .318 .125 .125 .8333 |
|
F1 .318 .125 .125 .1667 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Co Cr F6 Rb |
| |
Fourquet J, Jacoboni C, de Pape R |
| |
Materials Research Bulletin 8 (1973) 393-404 |
|
Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation |
|
A de nouvelles positions cristallographiques dans le groupe d'espace Fd3m |
|
_cod_database_code 1000499 |
|
_database_code_amcsd 0014232 |
|
10.277 10.277 10.277 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Rb1 .352 .352 .352 .125 |
|
Rb2 .398 .398 .398 .125 |
|
Co1 0 0 0 .5 |
|
Cr1 0 0 0 .5 |
|
F1 .312 .125 .125 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiSbWO6 |
| |
Le Bail A, Duroy H, Fourquet J |
| |
Materials Research Bulletin 23 (1988) 447-452 |
|
Ab-initio structure determination of LiSbWO by X-ray powder diffraction |
|
_cod_database_code 1000067 |
|
_database_code_amcsd 0014323 |
|
4.6664 17.4435 4.9941 90 90 90 Pbcn |
|
atom x y z |
|
Li 0 .0569 .25 |
|
Sb 0 .7184 .25 |
|
W 0 .3980 .25 |
|
O1 .2146 .3652 .5684 |
|
O2 .2379 .0413 .6065 |
|
O3 .2562 .2069 .5755 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H4 O7 Sb2 |
| |
Riviere M, Fourquet J, Grins J, Nygren M |
| |
Materials Research Bulletin 23 (1988) 965-975 |
|
The cubic Pyrochlores H2x Sb2x W2-2x O6 n(H2 O); structural, |
|
thermal and electrical properties |
|
_cod_database_code 1000240 |
|
_database_code_amcsd 0014332 |
|
10.365 10.365 10.365 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
O1 .3198 .125 .125 |
|
Sb1 0 0 0 |
|
O2 .4278 .4278 .4278 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H3 O7 Sb W |
| |
Riviere M, Fourquet J, Grins J, Nygren M |
| |
Materials Research Bulletin 23 (1988) 965-975 |
|
The cubic Pyrochlores H2x Sb2x W2-2x O6 n(H2 O); structural, |
|
thermal and electrical properties |
|
_cod_database_code 1000241 |
|
_database_code_amcsd 0014333 |
|
10.281 10.281 10.281 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
O1 .3148 .125 .125 |
|
Sb1 0 0 0 .5 |
|
W1 0 0 0 .5 |
|
O2 .4179 .4179 .4179 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiNbWO6 |
| |
Fourquet J, Le Bail A, Gillet P |
| |
Materials Research Bulletin 23 (1988) 1163-1170 |
|
LiNbWO6: Crystal structure of its two allotropic forms |
|
_cod_database_code 1000070 |
|
_database_code_amcsd 0014336 |
|
5.1562 5.1562 13.664 90 90 120 R3c |
|
atom x y z occ |
|
Li 0 0 .287 .5 |
|
Nb 0 0 0 .5 |
|
W 0 0 0 .5 |
|
O .03 .295 .090 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiNbWO6 |
| |
Fourquet J, Le Bail A, Gillet P |
| |
Materials Research Bulletin 23 (1988) 1163-1170 |
|
LiNbWO6: Crystal structure of its two allotropic forms |
|
_cod_database_code 1000069 |
|
_database_code_amcsd 0014337 |
|
4.6818 4.6818 9.2754 90 90 90 P-42_1m |
|
atom x y z |
|
Li 0 .5 .418 |
|
Nb 0 .5 .087 |
|
W 0 .5 .726 |
|
O1 .291 .791 .7712 |
|
O2 .3032 .8032 .0809 |
|
O3 .2993 .7993 .3939 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiNbWO6 |
| |
Fourquet J, Le Bail A, Gillet P |
| |
Materials Research Bulletin 23 (1988) 1163-1170 |
|
LiNbWO6: Crystal structure of its two allotropic forms |
|
_cod_database_code 1000068 |
|
_database_code_amcsd 0014338 |
|
4.6819 4.6819 9.2757 90 90 90 P-42_1m |
|
atom x y z occ |
|
Li 0 .5 .420 |
|
Nb1 0 .5 .0901 .892 |
|
W1 0 .5 .0901 .108 |
|
W2 0 .5 .7305 .892 |
|
Nb2 0 .5 .7305 .108 |
|
O1 .293 .793 .769 |
|
O2 .298 .798 .089 |
|
O3 .302 .802 .381 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H0.6 Nb0.6 O3 W0.4 |
| |
Fourquet J, Gillet P, Le B |
| |
Materials Research Bulletin 23 (1988) 1253-1260 |
|
Li/H topotactic exchange on beta-Li(1-x) Nb(1-x) Wx O3 (O <= x <= 0.5): |
|
the series H(1-x)Nb(1-x)WxO3 |
|
_cod_database_code 1000279 |
|
_database_code_amcsd 0014339 |
|
7.5875 7.5875 7.5875 90 90 90 Im3 |
|
atom x y z occ |
|
Nb1 .25 .25 .25 .6 |
|
W1 .25 .25 .25 .4 |
|
O1 0 .210 .294 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiSbO3 |
| |
Fourquet J, Gillet P, Le Bail A |
| |
Materials Research Bulletin 24 (1989) 1207-1214 |
|
Li/H topotactic exchange on LiSbO3: The series Li(1-x)HxSbO3 (0<=x<=1). |
|
_cod_database_code 1000141 |
|
_database_code_amcsd 0014342 |
|
4.9005 8.4892 5.1816 90 90 90 Pncn |
|
atom x y z |
|
Li 0 .699 .25 |
|
Sb 0 .0955 .25 |
|
O1 .25 .25 .409 |
|
O2 .206 .085 .924 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H0.6Li0.4SbO3 |
| |
Fourquet J, Gillet P, Le Bail A |
| |
Materials Research Bulletin 24 (1989) 1207-1214 |
|
Li/H topotactic exchange on LiSbO3: The series Li(1-x)HxSbO3 (0<=x<=1). |
|
_cod_database_code 1000142 |
|
_database_code_amcsd 0014343 |
|
4.7260 8.659 5.2306 90 90 90 Pncn |
|
atom x y z occ |
|
Li 0 .717 .25 .4 |
|
Sb 0 .0970 .25 |
|
O1 .25 .25 .397 |
|
O2 .222 .0710 .929 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H0.67Li0.33SbO3 |
| |
Fourquet J, Gillet P, Le Bail A |
| |
Materials Research Bulletin 24 (1989) 1207-1214 |
|
Li/H topotactic exchange on LiSbO3: The series Li(1-x)HxSbO3 (0<=x<=1). |
|
_cod_database_code 1000143 |
|
_database_code_amcsd 0014344 |
|
5.2526 4.7331 8.6322 90 90.8 90 P2_1/n |
|
atom x y z |
|
Sb .2517 .0111 .0971 |
|
O1 .405 .299 .241 |
|
O2 .942 .233 .056 |
|
O3 .410 .216 .905 |
|
|
| Download AMC data (View Text File)
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|
| |
|
NaRb2Al3F12 |
| |
Le Bail A, Gao Y, Fourquet J, Jacoboni C |
| |
Materials Research Bulletin 25 (1990) 831-839 |
|
Structure determination of A2NaAl3F12 (A=K,Na) |
|
_cod_database_code 1000146 |
|
_database_code_amcsd 0014346 |
|
12.046 6.984 7.093 90 125.04 90 P2_1/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Rb1 .8827 .25 .8768 .0257 .0253 .0227 0 0 .0159 |
|
Rb2 .3618 .75 .8805 .0193 .0261 .0138 0 0 .0066 |
|
Na .2450 .25 .0264 |
|
Al1 .5 .5 .5 |
|
Al2 0 0 .5 |
|
Al3 .2716 .25 .5605 |
|
F1 .5108 .25 .4333 |
|
F2 .3608 .25 .8577 |
|
F3 .0564 .75 .5623 |
|
F4 .8209 .75 .7320 |
|
F5 .6393 .0319 .7849 |
|
F6 .3849 .0648 .5831 |
|
F7 .9308 .9633 .2097 |
|
F8 .8371 .5612 .4499 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K2NaAl3F12 |
| |
Le Bail A, Gao Y, Fourquet J, Jacoboni C |
| |
Materials Research Bulletin 25 (1990) 831-839 |
|
Structure determination of A2NaAl3F12 (A=K,Na) |
|
_cod_database_code 1000147 |
|
_database_code_amcsd 0014347 |
|
11.882 6.983 9.942 90 125.59 90 P2_1/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .8937 .25 .9071 .0222 .0254 .0229 0 0 .0147 |
|
K2 .3581 .75 .8923 .0155 .0359 .0201 0 0 .0081 |
|
Na .2407 .25 .0312 .0144 .0137 .0127 0 0 .0082 |
|
Al1 .5 .5 .5 .0078 .0054 .0089 -.0004 .0053 .0003 |
|
Al2 0 0 .5 .0073 .0058 .0085 -.0002 .0048 .0001 |
|
Al3 .2811 .25 .5891 .0075 .0079 .0096 0 0 .0062 |
|
F1 .4984 .25 .4189 .0156 .0062 .0136 0 0 .0094 |
|
F2 .3788 .25 .8985 .0125 .0270 .0092 0 0 .0056 |
|
F3 .0582 .75 .5843 .0115 .0055 .0145 0 0 .0062 |
|
F4 .8215 .75 .7174 .0137 .0235 .0090 0 0 .0060 |
|
F5 .6510 .0405 .7849 .0120 .0127 .0115 -.0005 .0040 -.0007 |
|
F6 .3946 .0626 .6068 .0154 .0111 .0199 .0043 .0141 .0022 |
|
F7 .9490 .9565 .2112 .0187 .0125 .0104 -.0016 .0088 -.0021 |
|
F8 .8260 .5608 .4081 .0095 .0120 .0205 .0009 .0090 -.0029 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H2Ti3O7 |
| |
Le Bail A, Fourquet J |
| |
Materials Research Bulletin 27 (1992) 75-85 |
|
Crystal structure and thermal behaviour of H2Ti3O7: a new |
|
defective ramsdellite form from Li/H exchange on Li2Ti3O7 |
|
_cod_database_code 1000112 |
|
_database_code_amcsd 0014363 |
|
9.7689 2.9212 4.6745 90 90 90 Pnma |
|
atom x y z occ |
|
Ti .1329 .25 .9932 .8571 |
|
O1 .2850 .25 .7116 |
|
O2 .9618 .25 .2294 |
|
H .5127 .25 .0939 .5714 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al F4 H4 N |
| |
Fourquet J, Plet F, Courbion G, Bulou A, de Pape R |
| |
Revue de Chimie Minerale 16 (1979) 490-500 |
|
Etude de la filiation structurale des phases M(I)AlF4 |
|
(M(I) = K, Rb, Tl, N H4, Cs) |
|
_cod_database_code 1000199 |
|
_database_code_amcsd 0015388 |
|
5.078 5.078 12.715 90 90 90 I-4c2 |
|
atom x y z |
|
N1 0 .5 .25 |
|
Al1 0 0 0 |
|
F1 0 0 .1386 |
|
F2 .2097 .7097 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
RbAlF4 |
| |
Fourquet J, Plet F, Courbion G, Bulou A, de Pape R |
| |
Revue de Chimie Minerale 16 (1979) 490-500 |
|
Etude de la filiation structurale des phases M(I)AlF4 (M(I) = K,Rb,Tl,NH4,Cs) |
|
_cod_database_code 1000496 |
|
_database_code_amcsd 0015389 |
|
5.125 5.125 6.283 90 90 90 P4/mbm |
|
atom x y z |
|
Rb1 0 .5 .5 |
|
Al1 0 0 0 |
|
F1 .237 .737 0 |
|
F2 0 0 .273 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al F5 H2 O Rb2 |
| |
Fourquet J, Plet F, de Pape R |
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Revue de Chimie Minerale 18 (1981) 19-26 |
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La structure cristalline de Rb2 Al F5, H2 O. Retour critique sur |
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le type structural Tl2 Al F5 |
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_cod_database_code 1000200 |
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_database_code_amcsd 0015391 |
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9.604 8.379 7.542 90 90 90 Cmcm |
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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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Rb1 .2835 .2195 .25 .0247 .0194 .0157 -.0067 0 0 |
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Al1 0 0 0 .0126 .0095 .0061 0 0 -.0009 |
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F1 .1846 0 0 .0142 .0242 .0166 0 0 -.0034 |
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F2 0 .2138 .0090 .0308 .0113 .0172 0 0 .0024 |
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F3 0 .9906 .25 .0292 .0218 .0066 0 0 0 |
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O1 0 .4567 .25 .0337 .0237 .0368 0 0 0 |
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H Nb O3 |
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Fourquet J, Renou M, De Pape R |
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Revue de Chimie Minerale 21 (1984) 383-390 |
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La reaction d'echange topotactique Li Nb O3 -> H Nb O3 en milieu acide |
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_cod_database_code 1000401 |
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_database_code_amcsd 0015397 |
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7.645 7.645 7.645 90 90 90 Im3 |
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atom x y z occ |
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Nb1 .25 .25 .25 |
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O1 0 .189 .289 |
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H1 0 .060 .304 .17 |
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H2 0 .196 .44 .17 |
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|
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H Nb O3 |
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Fourquet J, Renou M, de P, Theveneau H, Man P, Lucas O, Pannetier J |
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Solid State Ionics 9 (1983) 1011-1013 |
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H Nb O3, structure and NMR study |
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_cod_database_code 1000189 |
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_database_code_amcsd 0015505 |
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7.645 7.645 7.645 90 90 90 Im3 |
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atom x y z |
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Nb1 .25 .25 .25 |
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O1 0 .203 .303 |
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|
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H Nb O3 |
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Fourquet J, Renou M, De P, Theveneau H, Man P, Lucs O, Pannetier J |
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Solid State Ionics 9 (1983) 1011-1013 |
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H Nb O3, structure and NMR study |
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_cod_database_code 1000190 |
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_database_code_amcsd 0015506 |
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7.645 7.645 7.645 90 90 90 Im3 |
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atom x y z occ |
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Nb1 .25 .25 .25 |
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O1 0 .189 .289 |
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H1 0 .060 .304 .1667 |
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H2 0 .196 .44 .1667 |
|
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|
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Ba3 F8 O4 V2 |
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Crosnier-Lopez M, Duroy H, Fourquet J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 619 (1993) 1597-1602 |
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Ba3V2O4F8:(V4(O,F)20)^8-^ tetrameric groups of octahedra |
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inserted in a tridimensional network of (FBa4) tetrahedra |
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_cod_database_code 1000345 |
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_database_code_amcsd 0015800 |
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9.945 10.277 9.673 90 90 90 Pnnm |
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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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Ba1 0 .5 .2537 .0089 .0098 .0479 .0002 0 0 |
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Ba2 .2040 .2168 0 .0171 .0132 .0105 .0031 0 0 |
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Ba3 .6639 .3496 0 .0178 .0144 .0169 .0014 0 0 |
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V1 .3643 .3937 .3030 .0188 .0146 .0169 .0039 .0030 .0001 |
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O1 0 0 .1358 .0291 .0514 .0139 .0217 0 0 |
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F1 .7166 .5863 .5 .0140 .0173 .0168 .0028 0 0 |
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F2 .4615 .1413 0 .0242 .0257 .0228 -.0028 0 0 |
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F3 .1431 .4668 0 .0153 .0155 .0287 -.0028 0 0 |
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O2 .1930 .3136 .2712 .25 .0155 .0115 .0201 -.003 -.0033 .0002 |
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F4 .1930 .3136 .2712 .75 .0155 .0115 .0201 -.003 -.0033 .0002 |
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O3 .0669 .7451 .1402 .25 .0241 .0274 .0264 -.0061 -.0033 .0041 |
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F5 .0669 .7451 .1402 .75 .0241 .0274 .0264 -.0061 -.0033 .0041 |
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O4 .4106 .3908 .1356 .0236 .0392 .0235 -.0004 .0023 -.0011 |
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F6 .2608 .5580 .2755 .0184 .0103 .0178 -.0040 -.0056 .0014 |
|
|
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|
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Ba F4 O V |
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Crosnier-Lopez M, Duroy H, Fourquet J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 620 (1993) 309-312 |
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Crystal structure of a new acentric oxide fluoride of V^IV^: BaVOF4 |
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_cod_database_code 1000358 |
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_database_code_amcsd 0015803 |
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7.920 27.60799 7.375 90 90 90 Fdd2 |
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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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Ba1 .7724 .9451 0 .0129 .0113 .0118 .0002 .0001 -.0019 |
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V1 .0047 .3274 .7485 .0101 .0085 .0093 -.0007 .0003 -.0009 |
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F1 .4057 .1370 .9499 .0167 .0144 .0126 -.0033 .0011 .0037 |
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F2 .1659 -.0314 .1690 .0304 .0133 .0163 .0068 .0047 -.0020 |
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F3 .6516 .2023 .5809 .0159 .0221 .0183 -.0027 .0024 .0080 |
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F4 .4708 .1195 .5690 .0114 .0159 .0198 -.0004 .0004 -.0068 |
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O1 .4183 -.0460 .9382 .0120 .0144 .025 -.0016 .0006 .0044 |
|
|
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Ba7 F26.7 Fe6 H9.3 O7.3 |
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Crosnier-Lopez M, Calage Y, Duroy H, Fourquet J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 621 (1995) 1025-1032 |
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Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new |
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defective jarlite-type compound |
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_cod_database_code 1000374 |
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_database_code_amcsd 0015811 |
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17.036 11.489 7.620 90 101.48 90 C2/m |
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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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Ba1 0 0 0 .0103 .0079 .0136 0 .0014 0 |
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Ba2 .2646 0 .1298 .0135 .0114 .0140 0 .0049 0 |
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Ba3 .1413 .2957 .3024 .0142 .0198 .0130 -.0011 .0032 -.0016 |
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Fe1 .1740 0 .5443 .0128 .0083 .0097 0 .0027 0 |
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Fe2 .1106 .2433 .7982 .0132 .0095 .0107 .0002 .0059 .0001 |
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F1 .3844 .1306 .0327 .8344 .0283 .0154 .0147 -.0009 .0113 -.0082 |
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O1 .3844 .1306 .0327 .1656 .0283 .0154 .0147 -.0009 .0113 -.0082 |
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F2 .4059 .1436 .3891 .8344 .0300 .0378 .0202 .0071 .0099 .0124 |
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O2 .4059 .1436 .3891 .1656 .0300 .0378 .0202 .0071 .0099 .0124 |
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F3 .2770 .2427 .1898 .8344 .0189 .0238 .0228 -.0059 .0107 -.0002 |
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O3 .2770 .2427 .1898 .1656 .0189 .0238 .0228 -.0059 .0107 -.0002 |
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F4 .1328 .1321 .9981 .8344 .0168 .0140 .0273 .0005 .0061 .0069 |
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O4 .1328 .1321 .9981 .1656 .0168 .0140 .0273 .0005 .0061 .0069 |
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F5 .2372 .1173 .4554 .8344 .0284 .0202 .0231 -.0097 .0063 .0056 |
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O5 .2372 .1173 .4554 .1656 .0284 .0202 .0231 -.0097 .0063 .0056 |
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F6 .0005 .2079 .7935 .8344 .0145 .0191 .0270 .0003 .0043 .0028 |
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O6 .0005 .2079 .7935 .1656 .0145 .0191 .0270 .0003 .0043 .0028 |
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F7 .1086 .1213 .6152 .8344 .0306 .0373 .0387 .0068 -.0012 -.0291 |
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O7 .1086 .1213 .6152 .1656 .0306 .0373 .0387 .0068 -.0012 -.0291 |
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F8 .2560 0 .7614 .8344 .0159 .0262 .0201 0 .0033 0 |
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O8 .2560 0 .7614 .1656 .0159 .0262 .0201 0 .0033 0 |
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F9 .1112 0 .3055 .8344 .0282 .0527 .0132 0 .0002 0 |
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O9 .1112 0 .3055 .1656 .0282 .0527 .0132 0 .0002 0 |
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O10 .4600 0 .7325 .0418 .0245 .0422 0 .0143 0 |
|
|
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|
| |
|
Ba7 F32 Fe6 H4 O2 |
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Crosnier-Lopez M, Calage Y, Duroy H, Fourquet J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 621 (1995) 1025-1032 |
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Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new |
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defective jarlite-type compound |
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_cod_database_code 1000375 |
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_database_code_amcsd 0015812 |
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17.02299 11.482 7.624 90 101.13 90 C2/m |
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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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Ba1 0 0 0 .0084 .0090 .0132 0 .0005 0 |
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Ba2 .2644 0 .1287 .0121 .0118 .0135 0 .0033 0 |
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Ba3 .1407 .2946 .3026 .0120 .0208 .0130 -.0016 .0018 -.0020 |
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Fe1 .1754 0 .5445 .0113 .0088 .0079 0 .0015 0 |
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Fe2 .1109 .2432 .7998 .0109 .0103 .0104 -.0009 .0032 -.0003 |
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F1 .3852 .1312 .0323 .0249 .0165 .0174 -.0032 .0085 -.0057 |
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F2 .4059 .1437 .3878 .0378 .0309 .0176 .0119 .0098 .0112 |
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F3 .2767 .2413 .1884 .0128 .0247 .0192 -.0042 .0067 -.0010 |
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F4 .1331 .1322 .9990 .0130 .0165 .0245 -.0004 .0007 .0107 |
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F5 .2383 .1171 .4548 .0245 .0234 .0192 -.0095 .0010 .0050 |
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F6 .0013 .2075 .7968 .0103 .0183 .0274 .0017 .0031 .0025 |
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F7 .1104 .1198 .6193 .0234 .0372 .0431 .0103 -.0043 -.0300 |
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F8 .2568 0 .7600 .0204 .0252 .0093 0 -.0024 0 |
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F9 .1129 0 .3083 .0213 .0453 .0134 0 -.0043 0 |
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O10 .4610 0 .7342 .0364 .0302 .0509 0 .020 0 |
|
|
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|
| |
|
Ba4 F13 H5 Mo2 O6 |
| |
Fourquet J, Duroy H, Crosnier-Lopez M |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 623 (1997) 439-443 |
|
Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O |
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_cod_database_code 1000451 |
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_database_code_amcsd 0015815 |
|
16.49699 8.6939 11.5174 90 90 90 Pnnm |
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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) |
|
Ba1 .3125 .0145 0 .0131 .0090 .0168 .0003 0 0 |
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Ba2 .1106 .2545 .1799 .0125 .0106 .0098 -.0004 .0006 -.0001 |
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Ba3 .3090 .4878 0 .0137 .0088 .0141 -.0001 0 0 |
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Mo1 .3416 .2532 .3399 .0103 .0131 .0078 .0003 .0002 -.0004 |
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O1 .0654 .7527 .5 .0212 .0199 .0294 .0020 0 0 |
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O2 .3289 .4514 .3479 .0275 .0117 .0254 -.0041 .0068 -.0025 |
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O3 .4416 .2339 .3047 .0153 .0281 .0279 .0050 .0069 -.0048 |
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O4 .3434 .2131 .5 .0236 .0342 .0137 .0000 0 0 |
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F1 .2932 .7473 .5 .0144 .0167 .0124 .0004 0 0 |
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F2 .3047 .2485 .1765 .0337 .0256 .0098 .0027 -.0076 -.0012 |
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F3 .2105 .2513 .3699 .0135 .0133 .0190 .0009 .0017 -.0001 |
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F4 .1895 .5282 .1743 .0260 .0128 .0251 -.0010 .0003 .0020 |
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F5 .0605 .0624 .3575 .0204 .0314 .0240 .0090 -.0050 .0100 |
|
F6 .0601 .4355 .3622 .0198 .0263 .0253 .0082 -.0033 -.0062 |
|
F7 .0447 .0978 0 .0349 .0276 .0164 -.0161 0 0 |
|
F8 .4457 .9210 .5 .0276 .0243 .0242 -.0123 0 0 |
|
|
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|
| |
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