|
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 |
|
|
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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 |
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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 |
|
|
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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 |
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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 |
|
|
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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 |
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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 |
|
|
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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 |
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BaNbF7-x(OH)x: preparation and crystal structure |
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_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 |
|
|
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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 |
|
|
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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 |
|
|
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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 |
|
|
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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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|
| |
|
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 |
|
|
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|
| |
|
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 |
|
|
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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 |
|
|
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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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|
| |
|
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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|
| |
|
Ba3 F8 O4 V2 |
| |
Crosnier-Lopez M, Duroy H, Fourquet J |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 619 (1993) 1597-1602 |
|
Ba3V2O4F8:(V4(O,F)20)^8-^ tetrameric groups of octahedra |
|
inserted in a tridimensional network of (FBa4) tetrahedra |
|
_cod_database_code 1000345 |
|
_database_code_amcsd 0015800 |
|
9.945 10.277 9.673 90 90 90 Pnnm |
|
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 .5 .2537 .0089 .0098 .0479 .0002 0 0 |
|
Ba2 .2040 .2168 0 .0171 .0132 .0105 .0031 0 0 |
|
Ba3 .6639 .3496 0 .0178 .0144 .0169 .0014 0 0 |
|
V1 .3643 .3937 .3030 .0188 .0146 .0169 .0039 .0030 .0001 |
|
O1 0 0 .1358 .0291 .0514 .0139 .0217 0 0 |
|
F1 .7166 .5863 .5 .0140 .0173 .0168 .0028 0 0 |
|
F2 .4615 .1413 0 .0242 .0257 .0228 -.0028 0 0 |
|
F3 .1431 .4668 0 .0153 .0155 .0287 -.0028 0 0 |
|
O2 .1930 .3136 .2712 .25 .0155 .0115 .0201 -.003 -.0033 .0002 |
|
F4 .1930 .3136 .2712 .75 .0155 .0115 .0201 -.003 -.0033 .0002 |
|
O3 .0669 .7451 .1402 .25 .0241 .0274 .0264 -.0061 -.0033 .0041 |
|
F5 .0669 .7451 .1402 .75 .0241 .0274 .0264 -.0061 -.0033 .0041 |
|
O4 .4106 .3908 .1356 .0236 .0392 .0235 -.0004 .0023 -.0011 |
|
F6 .2608 .5580 .2755 .0184 .0103 .0178 -.0040 -.0056 .0014 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba F4 O V |
| |
Crosnier-Lopez M, Duroy H, Fourquet J |
| |
Zeitschrift fur Anorganische und Allgemeine Chemie 620 (1993) 309-312 |
|
Crystal structure of a new acentric oxide fluoride of V^IV^: BaVOF4 |
|
_cod_database_code 1000358 |
|
_database_code_amcsd 0015803 |
|
7.920 27.60799 7.375 90 90 90 Fdd2 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .7724 .9451 0 .0129 .0113 .0118 .0002 .0001 -.0019 |
|
V1 .0047 .3274 .7485 .0101 .0085 .0093 -.0007 .0003 -.0009 |
|
F1 .4057 .1370 .9499 .0167 .0144 .0126 -.0033 .0011 .0037 |
|
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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View JMOL 3-D Structure
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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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View JMOL 3-D Structure
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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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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ba4 F13 H5 Mo2 O6 |
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Fourquet J, Duroy H, Crosnier-Lopez M |
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Zeitschrift fur Anorganische und Allgemeine Chemie 623 (1997) 439-443 |
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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 |
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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) |
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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 |
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F6 .0601 .4355 .3622 .0198 .0263 .0253 .0082 -.0033 -.0062 |
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F7 .0447 .0978 0 .0349 .0276 .0164 -.0161 0 0 |
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F8 .4457 .9210 .5 .0276 .0243 .0242 -.0123 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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