American Mineralogist Crystal Structure Database

21 matching records for this search.

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
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
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
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
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
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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
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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
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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
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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
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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
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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
F3   .6516  .2023 .5809  .0159  .0221  .0183 -.0027  .0024  .0080
F4   .4708  .1195 .5690  .0114  .0159  .0198 -.0004  .0004 -.0068
O1   .4183 -.0460 .9382  .0120  .0144   .025 -.0016  .0006  .0044
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Ba7 F26.7 Fe6 H9.3 O7.3
 
Crosnier-Lopez M, Calage Y, Duroy H, Fourquet J
 
Zeitschrift fur Anorganische und Allgemeine Chemie 621 (1995) 1025-1032
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
_cod_database_code 1000374
_database_code_amcsd 0015811
17.036 11.489 7.620 90 101.48 90 C2/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        .0103  .0079  .0136      0  .0014      0
Ba2  .2646     0 .1298        .0135  .0114  .0140      0  .0049      0
Ba3  .1413 .2957 .3024        .0142  .0198  .0130 -.0011  .0032 -.0016
Fe1  .1740     0 .5443        .0128  .0083  .0097      0  .0027      0
Fe2  .1106 .2433 .7982        .0132  .0095  .0107  .0002  .0059  .0001
F1   .3844 .1306 .0327 .8344  .0283  .0154  .0147 -.0009  .0113 -.0082
O1   .3844 .1306 .0327 .1656  .0283  .0154  .0147 -.0009  .0113 -.0082
F2   .4059 .1436 .3891 .8344  .0300  .0378  .0202  .0071  .0099  .0124
O2   .4059 .1436 .3891 .1656  .0300  .0378  .0202  .0071  .0099  .0124
F3   .2770 .2427 .1898 .8344  .0189  .0238  .0228 -.0059  .0107 -.0002
O3   .2770 .2427 .1898 .1656  .0189  .0238  .0228 -.0059  .0107 -.0002
F4   .1328 .1321 .9981 .8344  .0168  .0140  .0273  .0005  .0061  .0069
O4   .1328 .1321 .9981 .1656  .0168  .0140  .0273  .0005  .0061  .0069
F5   .2372 .1173 .4554 .8344  .0284  .0202  .0231 -.0097  .0063  .0056
O5   .2372 .1173 .4554 .1656  .0284  .0202  .0231 -.0097  .0063  .0056
F6   .0005 .2079 .7935 .8344  .0145  .0191  .0270  .0003  .0043  .0028
O6   .0005 .2079 .7935 .1656  .0145  .0191  .0270  .0003  .0043  .0028
F7   .1086 .1213 .6152 .8344  .0306  .0373  .0387  .0068 -.0012 -.0291
O7   .1086 .1213 .6152 .1656  .0306  .0373  .0387  .0068 -.0012 -.0291
F8   .2560     0 .7614 .8344  .0159  .0262  .0201      0  .0033      0
O8   .2560     0 .7614 .1656  .0159  .0262  .0201      0  .0033      0
F9   .1112     0 .3055 .8344  .0282  .0527  .0132      0  .0002      0
O9   .1112     0 .3055 .1656  .0282  .0527  .0132      0  .0002      0
O10  .4600     0 .7325        .0418  .0245  .0422      0  .0143      0
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Ba7 F32 Fe6 H4 O2
 
Crosnier-Lopez M, Calage Y, Duroy H, Fourquet J
 
Zeitschrift fur Anorganische und Allgemeine Chemie 621 (1995) 1025-1032
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
_cod_database_code 1000375
_database_code_amcsd 0015812
17.02299 11.482 7.624 90 101.13 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)
Ba1      0     0     0  .0084  .0090  .0132      0  .0005      0
Ba2  .2644     0 .1287  .0121  .0118  .0135      0  .0033      0
Ba3  .1407 .2946 .3026  .0120  .0208  .0130 -.0016  .0018 -.0020
Fe1  .1754     0 .5445  .0113  .0088  .0079      0  .0015      0
Fe2  .1109 .2432 .7998  .0109  .0103  .0104 -.0009  .0032 -.0003
F1   .3852 .1312 .0323  .0249  .0165  .0174 -.0032  .0085 -.0057
F2   .4059 .1437 .3878  .0378  .0309  .0176  .0119  .0098  .0112
F3   .2767 .2413 .1884  .0128  .0247  .0192 -.0042  .0067 -.0010
F4   .1331 .1322 .9990  .0130  .0165  .0245 -.0004  .0007  .0107
F5   .2383 .1171 .4548  .0245  .0234  .0192 -.0095  .0010  .0050
F6   .0013 .2075 .7968  .0103  .0183  .0274  .0017  .0031  .0025
F7   .1104 .1198 .6193  .0234  .0372  .0431  .0103 -.0043 -.0300
F8   .2568     0 .7600  .0204  .0252  .0093      0 -.0024      0
F9   .1129     0 .3083  .0213  .0453  .0134      0 -.0043      0
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
_cod_database_code 1000451
_database_code_amcsd 0015815
16.49699 8.6939 11.5174 90 90 90 Pnnm
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
Ba2  .1106 .2545 .1799  .0125  .0106  .0098 -.0004  .0006 -.0001
Ba3  .3090 .4878     0  .0137  .0088  .0141 -.0001      0      0
Mo1  .3416 .2532 .3399  .0103  .0131  .0078  .0003  .0002 -.0004
O1   .0654 .7527    .5  .0212  .0199  .0294  .0020      0      0
O2   .3289 .4514 .3479  .0275  .0117  .0254 -.0041  .0068 -.0025
O3   .4416 .2339 .3047  .0153  .0281  .0279  .0050  .0069 -.0048
O4   .3434 .2131    .5  .0236  .0342  .0137  .0000      0      0
F1   .2932 .7473    .5  .0144  .0167  .0124  .0004      0      0
F2   .3047 .2485 .1765  .0337  .0256  .0098  .0027 -.0076 -.0012
F3   .2105 .2513 .3699  .0135  .0133  .0190  .0009  .0017 -.0001
F4   .1895 .5282 .1743  .0260  .0128  .0251 -.0010  .0003  .0020
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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Total number of retrieved datasets: 21
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