American Mineralogist Crystal Structure Database

82 matching records for this search.

K0.6FeF3
 
Hardy A, Hardy A, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=1654
Acta Crystallographica B29 (1973) 1654-1658
Structure cristalline du bronze pseudo-quadratique K0.6FeF~3:
Transition pyrochlore-quadratique pour les composes KMM'6
_cod_database_code 1000162
_database_code_amcsd 0009482
12.750 12.637 3.986 90 90 90 Pba2
atom     x     y    z
Fe1      0    .5 .501
Fe2  .0763 .2135 .541
Fe3  .7864 .0763 .541
K1       0     0    0
K2   .1729 .6729 .008
F1       0    .5 .030
F2   .0734 .2067 .041
F3   .2785 .7783 .549
F4   .7935 .0734 .043
F5   .3502 .0065 .580
F6   .9934 .3497 .580
F7   .1372 .0728 .527
F8   .9281 .1374 .529
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NH4(FeF4)
 
Leblanc M, Ferey G, Pape R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=41&spage=657
Acta Crystallographica C41 (1985) 657-660
Room-Temperature Structure of Ammonium Tetrafluorate(III), NH4(FeF4)
_cod_database_code 1000206
_database_code_amcsd 0010006
7.559 7.575 12.754 90 90 90 Pnma
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1      0     0      0  .0076  .0084  .0114 -.0003  .0000  .0002
Fe2      0     0     .5  .0066  .0044  .0108 -.0001 -.0001  .0002
F1   .0364   .25 -.0309  .0244  .0076  .0368      0  .0089      0
F2   .2501 .0047  .4695  .0085  .0200  .0350  .0090  .0004 -.0036
F3   .4492   .25  .0187  .0180  .0065  .0367      0  .0060      0
F4   .0484 .0352  .1418  .0269  .0296  .0171 -.0056 -.0049 -.0010
F5   .0360 .0331  .6438  .0261  .0288  .0103 -.0026 -.0037  .0033
N1   .2880   .25  .2562  .0350  .0262  .0157      0 -.0068      0
N2   .2747   .25  .7594  .0193  .0249  .0254      0 -.0017      0
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Na2Ba3Cr4F20
 
Abjean P, Leblanc M, De P, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=41&spage=1696
Acta Crystallographica C41 (1985) 1696-1698
Structure of Na2Ba3Cr4F20
_cod_database_code 1000338
_database_code_amcsd 0010017
7.262 20.668 5.431 90 90.76 90 P2_1/n
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1  .7736 .4094 -.0139  .0239  .0183  .0285  .0046 -.0095  .0008
Ba1      0     0      0  .0150  .0115  .0162 -.0038  .0009 -.0001
Ba2  .4947 .2769 -.4763  .0082  .0108  .0151  .0005  .0018  .0004
Cr1  .4675 .1386 -.0270  .0053  .0117  .0086 -.0005  .0007  .0000
Cr2  .2879 .3965 -.0192  .0072  .0086  .0088 -.0008  .0014  .0000
F1   .2957 .1791 -.2407  .0099  .0180  .0181 -.0006  .0003  .0006
F2   .3072 .0677  .0009  .0134  .0144  .0345 -.0050  .0043 -.0011
F3   .2730 .3065 -.0498  .0217  .0129  .0234  .0007   .006 -.0012
F4   .1447 .4066 -.3199  .0196  .0212  .0166 -.0021 -.0061  .0004
F5   .3116 .4870 -.0014  .0190  .0120  .0298  .0013  .0013  .0007
F6   .4998 .3929 -.2168  .0058  .0178  .0186 -.0033  .0023  .0006
F7   .6260 .2103 -.0621  .0111  .0185  .0235 -.0048 -.0021  .0029
F8   .5674 .0991 -.3246  .0076  .0235  .0144 -.0026  .0047 -.0033
F9   .8566 .3220 -.2550  .0169  .0182  .0133  .0011  .0059  .0043
F10  .9351 .1112 -.2352  .0144  .0221  .0131 -.0016 -.0057  .0011
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LiCuVO4
 
Lafontaine M, Leblanc M, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=45&spage=1205
Acta Crystallographica C45 (1989) 1205-1206
New refinement of the room-temperature structure of LiCuVO4
_cod_database_code 1000251
_database_code_amcsd 0010079
5.662 5.809 8.758 90 90 90 Imma
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Li1    .25   .25    .75
Cu1      0     0      0  .0047  .0027  .0117  .0006      0      0
V1       0   .25  .3860  .0043  .0036  .0073      0      0      0
O1       0 .0164  .2748  .0103  .0053  .0122 -.0006      0      0
O2   .2352   .25 -.0007  .0065  .0042  .0116      0 -.0001      0
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CuFe2F8(H2O)2
 
Leblanc M, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=13
Acta Crystallographica C46 (1990) 13-15
Room-temperature structure of diaquaoctafluorocopper(II)diiron(III)
_database_code_amcsd 0010087
7.541 7.501 13.027 90 90.52 90 C2/c
atom     x     y     z Biso
Cu     .25   .25     0 1.14
Fe   .2500 .0449 .2526  .64
F1   .3016 .2964 .2680 1.48
F2   .2536 .0752 .1065 1.64
F3   .2470 .0243 .3977 1.77
F4       0 .0987   .25 1.67
F5       0 .4946   .25 1.57
OW   .4934   .25 .5014 2.95
H1    .420  .170  .461  2.0
H2    .073  .166  .458  2.0
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Cu3V2O8(H2O)
 
Leblanc M, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=15
Acta Crystallographica C46 (1990) 15-18
Room-temperature structures of oxocopper(II) vanadate(V) hydrates,
Cu3V2O8(H2O) and CuV2O6(H2O)2
_database_code_amcsd 0010088
7.444 6.658 7.759 90 93.57 90 P2_1/m
atom     x      y      z Biso
Cu1      0      0      0  .75
Cu2  .1625    .25  .7041  .76
Cu3  .3237    .25  .0703  .87
V1   .6613    .25  .7841  .56
V2   .7332    .25  .3335  .62
O1   .0962    .25 -.0595   .7
O2   .2382 -.0370  .1297  1.1
O3   .4465    .25  .8263  1.2
O4   .8613  .4542  .2960  1.2
O5   .5396    .25  .2142  1.7
O6   .6803    .25 -.4425  1.8
Wat   .212    .25  .4576  1.9
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CuV2O6(H2O)2
 
Leblanc M, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=15
Acta Crystallographica C46 (1990) 15-18
Room-temperature structures of oxocopper(II) vanadate(V) hydrates,
Cu3V2O8(H2O) and CuV2O6(H2O)2
_database_code_amcsd 0010089
5.617 5.595 11.333 90 91.04 90 P2/c
atom     x     y      z Biso
Cu       0     0      0 1.82
V    .2350 .4519  .1620 1.13
O1       0 .5664  .2500  2.0
O2   .1830 .1667  .1272  2.0
O3      .5 .4746    .25  2.2
O4   .2528 .6146  .0456  2.4
Wat  .2612 .0615 -.1118  3.1
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Spheniscidite
Download hom/spheniscidite.pdf
Cavellec M, Riou D, Ferey G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=50&spage=1379
Acta Crystallographica C50 (1994) 1379-1381
Synthetic spheniscidite
Locality: synthetic
_database_code_amcsd 0010294
9.8232 9.7376 9.8716 90 102.803 90 P2_1/n
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Fe1  .60167 .23175 .31330 .0070  .0069  .0075  .0064  .00070 .00080 -.00020
Fe2  .88696 .95511 .87003 .0071  .0073  .0078  .0061 -.00030 .00110 -.00030
P1   .79641 .03494 .14807 .0070  .0071  .0071  .0072   .0006  .0022  -.0006
P2   .79230 .18304 .63129 .0070  .0074  .0064  .0064  -.0003 -.0002   .0003
O1    .7814  .0406  .6986 .0109  .0123  .0078  .0107  -.0010 -.0015   .0025
O2    .6877  .1309  .1833 .0122  .0124  .0138  .0110   .0046  .0036  -.0023
O3    .7135  .3934  .2846 .0110  .0132  .0078  .0133  -.0004  .0060  -.0013
O4    .7623  .0184 -.0121 .0101  .0096  .0135  .0068   .0021  .0013  -.0013
O5    .0549 -.0931  .8012 .0105  .0097  .0118  .0101  -.0019  .0025  -.0032
O6    .7375  .1688  .4751 .0121  .0142  .0127  .0074   .0022 -.0018   .0004
O7    .5007  .3587  .4403 .0087  .0088  .0088  .0084  -.0009  .0020  -.0003
O8    .4451  .2718  .1578 .0126  .0088  .0179  .0098   .0044 -.0006  -.0015
O9    .7952  .7840  .8045 .0124  .0171  .0100  .0104  -.0055  .0034  -.0011
O10   .4941  .0534  .3443 .0203  .0118  .0184  .0290  -.0034  .0016   .0071
O11   .6809  .8532  .4654 .0253  .0330  .0220  .0230  -.0034  .0098  -.0066
N     .5103  .1894  .8969 .0210  .0200  .0270  .0160   .0013  .0030   .0048
H1     .601   .146  -.094  .050
H2     .502   .269  -.168  .050
H3     .435   .125  -.141   .06
H4     .500   .224  -.011   .06
H5     .541  -.019   .386  .040
H6     .404   .033   .323   .05
H7     .738  -.102   .533  .040
H8     .719  -.154   .392   .07
H9     .435   .303   .461   .07
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MnFeF5(H2O)2
 
Laligant Y, Pannetier J, Leblanc M, Labbe P, Heger G, Ferey G
Download zk/vol181/ZK181_1.pdf
Zeitschrift fur Kristallographie 181 (1987) 1-10
Crystal structure refinement of the inverse weberite MnFeF5(H2O)2
_cod_database_code 1000227
_database_code_amcsd 0010976
7.5635 10.901 6.7319 90 90 90 Imma
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1      0     0     0  .0105  .0115  .0152      0      0 -.0033
Fe1    .25   .25   .25  .0073  .0075  .0113      0 -.0008      0
F1   .2924 .1252 .4444  .0167  .0175  .0229  .0043  .0021  .0088
F2       0   .25 .3237  .0076  .0210  .0215      0      0      0
O1      .5 .5711 .2000  .0220  .0443  .0177      0      0  .0075
H1    .080  .096  .650
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BaCuInF7
 
de Kozak A, Samouel M, Renaudin J, Ferey G
Download zk/vol189/ZK189_77.pdf
Zeitschrift fur Kristallographie 189 (1989) 77-87
Structure of BaCuInF7: The interpretation beween a pyrochlor-like
edge-sharing network of octahedra and a defect fluorite structure
_cod_database_code 1000485
_database_code_amcsd 0010995
6.843 6.843 12.001 90 90 90 *I4_1/amd
0 -.25 .125
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 .25  .375      .0226  .0226  .0229 -.00068      0      0
Cu1      0   0     0  .5  .0094  .0084  .0370  -.0036      0      0
In1      0   0     0  .5  .0094  .0084  .0370  -.0036      0      0
F1   .2854   0     0      .0213  .0358  .0324  -.0120      0      0
F2       0 .25 .0937      .0398  .0175  .0327       0      0      0
F3       0 .75  .125      .0573  .0573  .0414       0      0      0
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Chekhovichite
Download hom/chekhovichite.pdf
Rossell H J, Leblanc M, Ferey G, Bevan D J M, Simpson D J, Taylor M R
 
Australian Journal of Chemistry 45 (1992) 1415-1425
On the crystal structure of Bi2Te4O11
Locality: synthetic
_database_code_amcsd 0012058
6.9909 7.9593 18.8963 90 95.176 90 P2_1/n
atom     x     y     z Biso
Bi1  .5640 .1180 .4216  .87
Bi2  .5642 .1100 .9142  .90
Te1  .2768 .1605 .2460  .63
Te2  .9141 .1194 .5743  .62
Te3  .2427 .0904 .7548  .95
Te4  .8932 .1392 .0718  .67
O1    .941  .170 .4777   .8
O2    .921  .172 .9707  1.0
O3    .270  .159 .5845  1.2
O4    .275  .145 .3448  1.5
O5    .562  .025 .7635  1.9
O6    .954  .153 .7507  2.0
O7    .644  .071 .5413  1.2
O8    .348  .169 .1076  1.5
O9    .671  .020 .0365   .9
O10   .802  .104 .1908  2.7
O11   .310  .223 .8349  2.2
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Ba7CuFe6F34
 
Renaudin J, Ferey G, Drillon M, De Kozak A, Samouel M
 
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 308 (1989) 1217-1222
La structure magnetique du ferrimagnetique monodimensionnel Ba7CuFe6F34 de type jarlite
_cod_database_code 1000278
_database_code_amcsd 0012304
16.892 11.331 7.646 90 101.75 90 C2/m
atom      x     y     z
Ba1       0     0     0
Ba2   .2625     0  .128
Ba3   .1421 .3015  .300
Cu1       0    .5    .5
Fe1   .1738     0 .5427
Fe2   .1098 .2411 .8009
F1    .3812 .1342  .031
F2    .1344 .1303  .995
F3    .2770 .2449  .197
F4   -.0011 .2079  .803
F5    .4175 .1403  .389
F6    .1083 .1255  .617
F7    .2376 .1171  .456
F8    .2531     0  .760
F9    .1130     0  .303
F10   .4394     0  .681
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Y2BaPdO5
 
Laligant Y, Ferey G, Hervieu M, Raveau B
 
European Journal of Solid State and Inorganic Chemistry 25 (1988) 111-117
Crystal structure of palladate Y2BaPdO5 with square planar
coordinated Pd^2+^
_cod_database_code 1000242
_database_code_amcsd 0012517
6.523 6.523 5.831 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)
Ba1      0     0     0  .0061  .0061  .0079      0      0      0
Pd1     .5     0     0  .0057  .0057  .0048  .0008      0      0
Y1   .1737 .3263    .5  .0046  .0046  .0058  .0009      0      0
O1   .3588 .1412 .2562  .0133  .0133  .0127  .0039  .0097  .0097
O2       0     0    .5  .0080  .0080  .0169      0      0      0
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Ba2PdO3
 
Laligant Y, Le Bail A, Ferey G, Hervieu M, Raveau B, Wilkinson A, Cheetham A
 
European Journal of Solid State and Inorganic Chemistry 25 (1988) 237-246
Synthesis and ab-initio structure determination from X-ray powder data
of Ba2PdO3 with sevenfold coordinated Ba.
Structural correlations with K2NiF4 and Ba2NiF6
_cod_database_code 1000071
_database_code_amcsd 0012519
13.335 4.080 3.8362 90 90 90 Immm
atom     x  y z
Ba   .3539  0 0
Pd       0  0 0
O1       0 .5 0
O2   .1519  0 0
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K(VO2)(HPO4)
 
Amoros P, Beltran-Porter D, Le Bail A, Ferey G, Villeneuve G
 
European Journal of Solid State and Inorganic Chemistry 25 (1988) 599-607
Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved
from X-ray powder diffraction
_cod_database_code 1000079
_database_code_amcsd 0012523
6.7550 9.1026 17.0808 90 90 90 Pbca
atom      x     y     z
K     .2766 .8124 .1005
V     .0175 .9483 .7606
P     .8074 .8876 .5959
O1    .8803 .7432 .5552
O2    .7606 .0034 .5289
O3    .1076 .8657 .8561
O4    .4824 .9537 .8496
O5   -.0199 .8815 .2246
O6    .2152 .1054 .2238
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NH4(VO2)(HPO4)
 
Amoros P, Beltran-Porter D, Le Bail A, Ferey G, Villeneuve G
 
European Journal of Solid State and Inorganic Chemistry 25 (1988) 599-607
Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved
from X-ray powder diffraction
_cod_database_code 1000080
_database_code_amcsd 0012524
6.8064 9.2567 17.732 90 90 90 Pbca
atom     x     y     z
N     .272 .8113 .0953
V    .0230 .9587 .7587
P    .8122 .8988 .6009
O1    .863 .7476 .5620
O2    .767 .0158 .5395
O3    .107 .8856 .8532
O4    .487 .9500 .8493
O5   -.020 .8777 .2313
O6    .207 .0970 .2260
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Rb(VO2)(HPO4)
 
Amoros P, Beltran-Porter D, Le Bail A, Ferey G, Villeneuve G
 
European Journal of Solid State and Inorganic Chemistry 25 (1988) 599-607
Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved
from X-ray powder diffraction
_cod_database_code 1000081
_database_code_amcsd 0012525
6.8182 9.291 17.631 90 90 90 Pbca
atom     x     y     z
Rb   .2733 .8128 .1001
V     .013 .9528 .7581
P     .802 .8926 .5977
O1    .852  .756 .5610
O2    .754  .013 .5387
O3    .105  .888 .8539
O4    .482  .946 .8480
O5       0  .879 .2380
O6    .204  .096 .2260
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VO(HPO4)*2H2O
 
Le Bail A, Ferey G, Amoros P, Beltran-Portier D
 
European Journal of Solid State and Inorganic Chemistry 26 (1989) 419-426
Structure of vanadyl hydrogenphosphate dihydrate alpha-VO(HPO4)*2H2O
solved from X-ray and neutron powder diffraction
_cod_database_code 1000083
_database_code_amcsd 0012528
7.613 7.431 9.482 90 95.44 90 P2_1/c
atom     x     y     z
V    .5248 .1463 .2572
P    .2811 .1497 .5128
O1   .3062 .1384 .3510
O2   .3795 .3186 .5782
O3   .3282 .9728 .5991
O4   .0727 .1851 .5125
O5   .7171 .0911 .1265
O6   .5717 .1483 .7952
O7   .9762 .4174 .2709
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Ba3AlF9
 
Renaudin A, Ferey G, Kozak A, Samouel M
 
European Journal of Solid State and Inorganic Chemistry 27 (1990) 571-580
Polymorphic Ba3AlF9 : crystal structure of form I
_cod_database_code 1000288
_database_code_amcsd 0012532
19.706 5.599 15.173 90 90 90 Pnma
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .1079   .25 .1904  .0136  .0205  .0076      0 -.0012      0
Ba2  .2426   .25 .7881  .0125  .0135  .0068      0  .0008      0
Ba3  .3221   .25 .5061  .0127  .0209  .0108      0  .0039      0
Ba4  .0310   .25 .9075  .0137  .0153  .0074      0   .000      0
Ba5  .3162   .25 .0729  .0124  .0123  .0077      0 -.0005      0
Ba6  .9967   .25 .6233  .0141  .0145  .0055      0 -.0018      0
Al1  .1189   .25 .4292  .0068  .0165  .0088      0 -.0007      0
Al2  .3876   .25 .2787  .0178  .0146  .0079      0 -.0040      0
F1   .4726   .25 .3193
F2   .3004   .25 .2531
F3   .1886   .25 .5061
F4   .0460   .25 .3563
F5   .2246   .25 .9606
F6   .4433   .25 .7237
F7   .2137 .9947 .1441
F8   .0737 .0017 .0458
F9   .3664 .0263 .3567
F10  .0789 .0226 .4936
F11  .1568 .0222 .3593
F12  .4025 .0264 .1964
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Al Ba3 F9
 
Renaudin J, Ferey G, de Kozak A, Samouel M
 
European Journal of Solid State and Inorganic Chemistry 28 (1991) 373-381
Crystal structure of a polytypic form of Ba3AlF9(form Ib)
_cod_database_code 1000329
_database_code_amcsd 0012542
10.063 5.567 14.88 90 90 90 Pnma
atom     x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .4463    .25 .3995  .0112  .0153  .0109      0  .0000      0
Ba2  .3306    .25 .9577  .0115  .0112  .0125      0 -.0003      0
Ba3  .2343    .25 .6801  .0136  .0117  .0099      0 -.0022      0
Al1  .0236    .25 .3320  .0092  .0098  .0100      0  .0001      0
F1   .3660    .25 .2257  .0195  .0310  .0135      0  .0078      0
F2   .1728    .25 .4001  .0169  .0171  .0184      0 -.0067      0
F3   .1403    .25 .8490  .0188  .0400  .0141      0 -.0033      0
F4   .1489 -.0029 .0440  .0175  .0159  .0166  .0008  .0018  .0016
F5   .4563  .0187 .0934  .0154  .0130  .0157 -.0017 -.0028 -.0021
F6   .0837  .0204 .2601  .0253  .0271  .0323 -.0135  .0034  .0059
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Mottramite
Download hom/mottramite.pdf
Permer L, Laligant Y, Ferey G
 
European Journal of Solid State and Inorganic Chemistry 30 (1993) 383-392
Crystal structure of (Pb2.8Fe1.2)Cu4O1.6(VO4)4(OH)2;
structural relationships with mineral gamagarite
_cod_database_code 1000426
_database_code_amcsd 0012569
7.525 5.900 9.640 90 90 90 Pnma
atom     x    y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe   .3767  .25 .1788 .280  .0094  .0158  .0114      0  .0004      0
Pb   .3767  .25 .1788 .720  .0094  .0158  .0114      0  .0004      0
V    .8613  .25 .6710        .008   .009   .014      0  -.007      0
Cu       0    0     0        .012   .007   .015  .0007   .003 -.0006
O1    .176  .25  .948        .018   .006   .031      0  -.003      0
O2    .540  .25 -.071        .015   .024   .019      0  -.007      0
O3    .369 .488  .729        .022   .013   .022  -.003   .011  -.011
O4    .856  .25  .066 .900   .015   .010   .018      0   .005      0
H      .74  .25     0   .5
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Ba10 Cu12 F47 Fe
 
Renaudin J, Ferey G, de Kozak A, Samouel M, Gredin P
 
European Journal of Solid State and Inorganic Chemistry 30 (1993) 401-411
Complex copper(II) fluorides: XIV. The average crystal structure
ofBa10Cu12FeF47
_cod_database_code 1000323
_database_code_amcsd 0012571
15.447 11.638 11.809 90 109.92 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  .1882 .2199 .2974      .0142  .0281  .0109 -.0010  .0039  .0002
Ba2  .3841 .2052 .0975      .0186  .0309  .0207  .0087 -.0016 -.0091
Ba3      0 .2184    .5      .0165  .0195  .0139      0  .0075      0
Cu1  .1130     0 .0547  .5  .0295  .0206  .0127      0  .0109      0
Fe1  .1130     0 .0547  .5  .0295  .0206  .0127      0  .0109      0
Cu2  .1912     0 .5432      .0150  .0159  .0096      0  .0000      0
Cu3  .0093     0 .7339      .0158  .0170  .0103      0  .0029      0
Cu4  .2335     0 .8382      .0160  .0171  .0137      0  .0035      0
Cu5  .3820     0 .4455  .5  .0119  .0185  .0158      0  .0038      0
Cu6  .6339     0 .6696  .5  .0146  .0175  .0132      0  .0054      0
Cu7  .5871     0 .3854  .5  .0182  .0171  .0099      0  .0063      0
Cu8  .5615     0 .1120  .5  .0186  .0193  .0134      0  .0067      0
Cu9  .4317     0 .7340  .5  .0123  .0247  .0158      0  .0017      0
F1   .0610     0 .4368      .0210  .0283  .0054      0 -.0038      0
F2   .1141     0 .2164      .0400  .0250  .0177      0  .0155      0
F3   .1067     0 .8913      .0319  .0738  .0109      0  .0046      0
F4   .1330     0 .6851      .0229  .0700   .013      0  .0034      0
F5   .3072     0 .6923      .0258   .044  .0219      0  .0048      0
F6   .2686     0 .4184      .0828  .0419  .0184      0  .0240      0
F7   .3414     0 .9797      .0481  .0199  .0288      0 -.0180      0
F8   .5672     0 .7790  .5
F9   .5672     0 .7790  .5
F10      0 .1096     0      .1710  .1169  .0701      0  .0878      0
F11      0    .5    .5      .0733  .0346  .0148      0 -.0263      0
F12  .1876 .1612 .5297      .0256  .0179  .0141 -.0030  .0038 -.0001
F13  .0016 .1627 .7309      .0308  .0200  .0212  -.007  .0086 -.0052
F14  .2367 .1611 .8461      .0371  .0264  .0386  .0070  .0239  .0119
F15  .1950 .1312 .0853      .0722  .0462  .0346 -.0301  .0253 -.0151
F16  .3679 .1527 .3290      .0231  .0455  .0334 -.0040  .0084 -.0138
F17  .4116 .1578 .6110  .5
F18  .5919 .8819 .4059  .5
F19  .4436 .1316 .8464  .5
F20  .5616 .8381 .1086  .5
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ZnFeF5(H2O)2
 
Laligant Y, Calage Y, Torres Tapia E, Greneche J, Varret F, Ferey G
 
Journal of Magnetism and Magnetic Materials 61 (1986) 283-290
Crystal structure of the inverse weberite ZnFeF5(H2O)2, magnetic and Mossbauer
study of the antiferromagnet ZnFeF5(H2O)2 and ferrimagnet MnFeF5
_cod_database_code 1000247
_database_code_amcsd 0013056
7.475 10.766 6.594 90 90 90 Imma
atom   x     y     z
Zn1    0     0     0
Fe1  .25   .25   .25
F1     0   .25 .3318
F2    .2 .1234 .0509
Wat   .5 .5651 .1971
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F6 Fe Nb
 
Delobbe V, Chassaing J, Bizot D, Quarton M, Lacorre P, Calage Y, Leblanc M, Ferey G
 
Journal of Magnetism and Magnetic Materials 74 (1988) 165-176
Fluorocomplexes of Niobium IV; VI: Mossbauer study and magnetic
structure of Fe Nb F6
_cod_database_code 1000243
_database_code_amcsd 0013062
5.4201 5.4201 14.072 90 90 120 R-3
atom     x     y     z
F1   .2588 .3409 .0866
Fe1      0     0     0
Nb1      0     0    .5
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F6 Fe Nb
 
Delobbe V, Chassaing J, Bizot D, Quarton M, Lacorre P, Calage Y, Leblanc M, Ferey G
 
Journal of Magnetism and Magnetic Materials 74 (1988) 165-176
Fluorocomplexes of Niobium IV; VI: Mossbauer study and magnetic
structure of Fe Nb F6
_cod_database_code 1000244
_database_code_amcsd 0013063
5.3942 5.3942 14.1457 90 90 120 R-3
atom     x     y     z
F1   .2674 .3504 .0883
Fe1      0     0     0
Nb1      0     0    .5
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F6 Fe Nb
 
Delobbe V, Chassaing J, Bizot D, Quarton M, Lacorre P, Calage Y, Leblanc M, Ferey G
 
Journal of Magnetism and Magnetic Materials 74 (1988) 165-176
Fluorocomplexes of Niobium IV; VI: Mossbauer study and magnetic
structure of Fe Nb F6
_cod_database_code 1000245
_database_code_amcsd 0013064
7.793 7.7398 7.7435 86.585 87.046 86.138 P-1
atom      x      y      z
Fe1       0      0      0
Fe2       0     .5     .5
Fe3      .5     .5      0
Fe4      .5      0     .5
Nb1      .5      0      0
Nb2       0     .5      0
Nb3       0      0     .5
Nb4      .5     .5     .5
F1    .0449  .2508 -.0583
F2   -.0583  .0449  .2508
F3    .2508 -.0583  .0449
F4    .0449  .7508  .4417
F5    .4417  .0449  .7508
F6    .7508  .4417  .0449
F7    .5449  .7508 -.0583
F8   -.0583  .5449  .7508
F9    .7508 -.0583  .5449
F10   .5449  .2508  .4417
F11   .4417  .5449  .2508
F12   .2508  .4417  .5449
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F6 Fe Nb
 
Delobbe V, Chassaing J, Bizot D, Quarton M, Lacorre P, Calage Y, Leblanc M, Ferey G
 
Journal of Magnetism and Magnetic Materials 74 (1988) 165-176
Fluorocomplexes of Niobium IV; VI: Mossbauer study and magnetic
structure of Fe Nb F6
_cod_database_code 1000246
_database_code_amcsd 0013065
7.7994 7.7143 7.7206 86.483 86.968 85.687 P-1
atom      x      y      z
Fe1       0      0      0
Fe2       0     .5     .5
Fe3      .5     .5      0
Fe4      .5      0     .5
Nb1      .5      0      0
Nb2       0     .5      0
Nb3       0      0     .5
Nb4      .5     .5     .5
F1    .0576  .2441 -.0527
F2   -.0527  .0576  .2441
F3    .2441 -.0527  .0576
F4    .0576  .7441  .4473
F5    .4473  .0576  .7441
F6    .7441  .4473  .0576
F7    .5576  .7441 -.0527
F8   -.0527  .5576  .7441
F9    .7441 -.0527  .5576
F10   .5576  .2441  .4473
F11   .4473  .5576  .2441
F12   .2441  .4473  .5576
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Al2O3
 
Ollivier B, Retoux R, Lacorre P, Massiot D, Ferey G
 
Journal of Materials Chemistry 7 (1997) 1049-1056
Crystal structure of kappa-alumina: an X-ray powder diffraction, TEM
and NMR study
Note: pyroxene structure
_cod_database_code 1000442
_database_code_amcsd 0013079
4.8437 8.3300 8.9547 90 90 90 Pna2_1
atom     x     y     z
Al1  .6787 .8416     0
Al2  .1846 .3432 .7868
Al3  .8115 .6489 .6972
Al4  .6677 .4696 .9993
O1   .3290 .8313 .8927
O2   .0248 .4908 .6292
O3   .4717 .6647 .6381
O4   .5145 .6728 .1212
O5   .8608 .3301 .8662
O6   .3360 .4992 .9000
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F5 Fe2 H4 O2
 
Laligant Y, Leblanc M, Pannetier J, Ferey G
 
Journal of Physics C: Solid State Physics 19 (1986) 1081-1095
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
_cod_database_code 1000404
_database_code_amcsd 0013173
7.472 10.928 6.606 90 90 90 Imma
atom     x     y     z
Fe1      0     0     0
Fe2    .25   .25   .25
F1   .2032 .1266 .0511
F2       0   .25 .3364
O1      .5 .5659 .1962
H1   .3954 .5875 .1242
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F5 Fe2 H4 O2
 
Laligant Y, Leblanc M, Pannetier J, Ferey G
 
Journal of Physics C: Solid State Physics 19 (1986) 1081-1095
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
_cod_database_code 1000405
_database_code_amcsd 0013174
7.469 10.927 6.602 90 90 90 Imma
atom     x     y     z
Fe1      0     0     0
Fe2    .25   .25   .25
F1   .2034 .1257 .0496
F2       0   .25 .3368
O1      .5 .5658 .1994
H1   .3941 .5878 .1188
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F5 Fe2 H4 O2
 
Laligant Y, Leblanc M, Pannetier J, Ferey G
 
Journal of Physics C: Solid State Physics 19 (1986) 1081-1095
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
_cod_database_code 1000406
_database_code_amcsd 0013175
7.470 10.930 6.603 90 90 90 Imma
atom     x     y     z
Fe1      0     0     0
Fe2    .25   .25   .25
F1   .2029 .1252 .0507
F2       0   .25 .3347
O1      .5 .5653 .1974
H1   .3933 .5871 .1207
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F6 Fe2 H4 N
 
Ferey G, le Blanc M, de Pape R
 
Journal of Solid State Chemistry 40 (1981) 1-7
Crystal Structure of the Ordered Pyrochlore N H4 Fe(II) Fe(III) F6
Structural Correlations with Fe2 F5 (H2 O)2 and Its Dehydration
Product Fe2 F5 H2 O
_cod_database_code 1000174
_database_code_amcsd 0013420
7.045 7.454 10.116 90 90 90 Pnma
atom      x     y     z
N1    .0028   .25 .6208
Fe1       0     0     0
Fe2   .2043   .25 .2681
F1   -.0627   .25 .3398
F2    .0633   .25 .9671
F3    .1267 .4901 .1668
F4    .7655 .4368 .0825
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F3 Fe H0.66 O0.33
 
Leblanc M, Ferey G, Chevalier P, Calage Y, de Pape R
 
Journal of Solid State Chemistry 47 (1983) 53-58
Hexagonal Tungsten Bronze-Type Fe(III) Fluoride: (H2O)0.33FeF3;
Crystal Structure, Magnetic Properties, Dehydration to a New Form of
Iron Trifluoride
_cod_database_code 1000187
_database_code_amcsd 0013503
7.423 12.730 7.526 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)
Fe1      0     .5     0  .0084  .0065  .0066      0      0 -.0001
Fe2    .25    .25     0  .0061  .0088  .0073  .0010  .0002 -.0001
F1       0  .2156 .5511  .0072  .0244  .0176      0      0  .0017
F2   .1876  .3962 .0434  .0193  .0124  .0199  .0062 -.0025 -.0009
F3       0  .5286   .25   .023  .0133  .0066      0      0      0
F4   .2101  .2176   .25  .0179  .0201  .0078 -.0002      0      0
O1       0 -.0006   .25  .0519  .0410  .0721      0      0      0
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F8 Fe3 H4 O2
 
Leblanc M, Ferey G, Calage Y, De Pape R
 
Journal of Solid State Chemistry 53 (1984) 360-368
Idle spin behavior of the shifted hexagonal tungsten bronze type
compounds Fe Fe2 F8 (H2O)2 and Mn Fe2 F8 (H2O)2
_cod_database_code 1000193
_database_code_amcsd 0013528
7.609 7.514 7.453 90 118.21 90 C2/m
atom     x     y     z
Fe1      0    .5     0
Fe2    .25   .25    .5
Wat  .2423     0 .0435
F1       0 .2925    .5
F2   .1845     0 .4411
F3   .1277 .2952 .2138
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Ca3 Mn3 O8.02
 
Nguyen N, Calage Y, Varret F, Ferey G, Caignaert V, Hervieu M, Raveau B
 
Journal of Solid State Chemistry 53 (1984) 398-405
The oxygen defect Perovskite Ca3 Mn1.35 Fe1.65 O8.02: a highly
frustrated antiferromagnet
_cod_database_code 1000194
_database_code_amcsd 0013529
5.332 11.13 5.455 90 90 90 Pm2a
atom    x    y    z occ
Ca1   .25   .5  .75
Ca2   .24 .183   .7  .5
Ca3   .24 .834   .7  .5
Mn1   .27 .332 .259  .5
Mn2   .25 .665 .255
Mn3  .232    0 .237  .5
O1      0 .329    0
O2      0 .665    0
O3      0  .33   .5
O4      0  .66   .5
O5    .25   .5  .25  .7
O6    .25  .17  .25
O7    .25 .829  .25
O8      0  .01    0
O9      0  .01   .5  .3
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Ba F9 Fe2 Na
 
Ferey G, Leblanc M, Kozak A, Samouel M, Pannetier J
 
Journal of Solid State Chemistry 56 (1985) 288-297
Crystal structures of Na Ba Cr2 F9 and Na Ba Fe2 F9 Structural
correlations with other enneafluorides, particularly with KPbCr2F9
_cod_database_code 1000205
_database_code_amcsd 0013535
7.363 17.527 5.484 90 91.50 90 P2_1/n
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1  .3102 .0408  .7490  .0116  .0161  .0165 -.0028 -.0089 -.0061
Ba1  .0679 .2851  .7260  .0093  .0048  .0135 -.0008 -.0019 -.0008
Fe1  .4080 .6238  .2238  .0071  .0022  .0077 -.0002 -.0035  .0008
Fe2  .2702 .4185  .2629  .0069  .0030  .0093  .0000 -.0013  .0000
F1   .1339 .4181 -.0303  .0235  .0177  .0128 -.0024 -.0122 -.0055
F2   .0022 .9223  .4173  .0124  .0054  .0153  .0007  .0037  .0013
F3   .2843 .3115  .2928  .0223  .0058  .0282 -.0023  .0072  .0017
F4   .4390 .9176  .0470  .0143  .0166  .0157 -.0003  .0051 -.0028
F5   .2754 .1643  .4867  .0136  .0123  .0150 -.0029 -.0032  .0003
F6   .2040 .1640  .0023  .0231  .0091  .0091  .0010  .0029  .0058
F7   .2376 .0307  .2449  .0083  .0025  .0210  .0006  .0013 -.0018
F8   .4352 .2912  .8169  .0168  .0110  .0190 -.0026 -.0055  .0038
F9   .4063 .4303  .5796  .0141  .0106  .0100 -.0018 -.0055  .0014
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Ba2 Cu F12 V2
 
Renaudin J, Laligant Y, Samouel M, de Kozak A, Ferey G
 
Journal of Solid State Chemistry 62 (1986) 158-163
Complex copper(II) fluorides III. Crystal structure of Ba2 Cu V2 F12; A
new bidimensional M X4 network
_cod_database_code 1000403
_database_code_amcsd 0013574
5.365 6.950 7.433 65.05 70.26 73.19 P-1
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .7075 .7968 .7641      .0170  .0141  .0164 -.0087 -.0020 -.0024
V1      .5    .5    .5      .0096  .0084  .0113 -.0046 -.0028 -.0006
Cu1  .0522 .7753 .1679  .5  .0116  .0089  .0101 -.0043 -.0027  .0003
V2   .0522 .7753 .1679  .5  .0116  .0089  .0101 -.0043 -.0027  .0003
F1   .1730 .6542 .9626      .0289  .0197  .0170 -.0109 -.0052 -.0039
F2   .4649 .7813 .4946      .0222  .0091  .0213 -.0063 -.0088  .0002
F3   .1236 .4870 .6513      .0147  .0175  .0183 -.0061 -.0029 -.0013
F4   .0224 .0950 .6419      .0199  .0172  .0121 -.0081  .0001 -.0046
F5   .2517 .0363 .9542      .0162  .0404  .0248 -.0200 -.0079  .0038
F6   .6039 .3894 .7616      .0159  .0202  .0134 -.0069 -.0045  .0047
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Fe2F5(H2O)2
 
Laligant Y, Pannetier J, Labbe P, Ferey G
 
Journal of Solid State Chemistry 62 (1986) 274-277
A new refinement of the crystal structure of the inverse Weberite  Fe2F5(H2O)2
_cod_database_code 1000402
_database_code_amcsd 0013578
7.477 10.862 6.652 90 90 90 Imma
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1      0     0     0  .0081  .0103  .0172      0      0 -.0031
Fe2    .25   .25   .25  .0057  .0075  .0151      0 -.0012      0
F1   .2024 .1252 .0544  .0121  .0167  .0273 -.0044  .0015 -.0083
F2       0   .25 .3343  .0061  .0201  .0205      0      0      0
O1      .5 .5690 .2034  .0205  .0354  .0154      0      0  .0059
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F5 Fe H4 Mn O2
 
Laligant Y, Pannetier J, Ferey G
 
Journal of Solid State Chemistry 66 (1987) 242-250
Ordered magnetic frustration. VI. Crystal and magnetic structures of
the inverse Weberites Zn Fe F5 (H2 O)2 and Mn Fe F5 (H2 O)2
at 1.5K from powder neutron diffraction
_cod_database_code 1000230
_database_code_amcsd 0013592
7.475 10.766 6.594 90 90 90 Imm2
atom    x    y    z
Mn1     0  .75  .75
Fe1   .25    0    0
F1   .291 .873 .198
F2   .709 .626 .302
F3      0    0 .073
F4      0   .5 .427
O1     .5 .321 .945
O2     .5 .179 .554
H1   .101 .840 .363
H2   .897 .660 .138
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F5 Fe H4 O2 Zn
 
Laligant Y, Pannetier J, Ferey G
 
Journal of Solid State Chemistry 66 (1987) 242-250
Ordered magnetic frustration. VI. Crystal and magnetic structures of
the inverse Weberites Zn Fe F5 (H2 O)2 and Mn Fe F5 (H2 O)2
at 1.5K from powder neutron diffraction
_cod_database_code 1000231
_database_code_amcsd 0013593
7.451 10.747 6.524 90 90 90 Imm2
atom    x    y    z
Zn1     0  .25  .75
Fe1   .25    0    0
F1   .274 .872 .222
F2   .687 .624 .316
F3      0    0 .065
F4      0   .5 .401
O1     .5 .307 .968
O2     .5 .183 .566
H1   .120 .843 .389
H2   .908 .669 .131
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Ba2 Cu2.5 O7 Pd0.5 Y
 
Ferey G, Le B, Laligant Y, Hervieu M, Raveau B, Sulpice A, Tournier R
 
Journal of Solid State Chemistry 73 (1988) 610-614
Ordered Pd^2+^ - Cu^2+^ Substitution on 1.2.3 Superconductor: The Oxide
Y Ba2 Cu(3-x) Pdx Oy (x=0.5) with Pd2+ in Square Planar Coordination
_cod_database_code 1008372
_database_code_amcsd 0016282
3.841 3.883 11.671 90 90 90 Pmmm
atom  x  y     z occ
Y1   .5 .5    .5
Ba1  .5 .5 .1841
Cu1   0  0 .3582
Cu2   0  0     0  .5
Pd1   0  0     0  .5
O1    0  0  .158
O2    0 .5  .367
O3   .5  0  .388
O4   .5  0     0
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Na2Ca3Al2F14
 
Courbion G, Ferey G
 
Journal of Solid State Chemistry 76 (1988) 426-431
Na2Ca3Al2F14: A New Example of a Structure with "Independent F"
- A New Method of Comparison between Fluorides and Oxides of Different Formula
_cod_database_code 1000236
_database_code_amcsd 0013623
10.257 10.257 10.257 90 90 90 I2_13
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .4667     0   .25  .0078  .0091  .0078      0      0      0
Al1  .2482 .2482 .2482  .0075  .0075  .0075 -.0002 -.0002 -.0002
Na1  .0847 .0847 .0847  .0273  .0273  .0273 -.0088 -.0088 -.0088
F1   .1387 .3062 .1206  .0114  .0127  .0125  .0025 -.0029 -.0007
F2   .3640 .3627 .1873  .0131  .0147  .0154  .0026 -.0006 -.0059
F3   .4614 .4614 .4614  .0104  .0104  .0104  .0014  .0014  .0014
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F7 Fe Na2 Ni
 
Laligant Y, Calage Y, Heger G, Pannetier J, Ferey G
 
Journal of Solid State Chemistry 78 (1989) 66-77
Ordered Magnetic Frustration VII. Na2 Ni Fe F7: Reexamination of
Its Crystal Structure in the True Space Group after Corrections from
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at
4.2 and 55 K
_cod_database_code 1000257
_database_code_amcsd 0013630
7.2338 10.3050 7.4529 90 90 90 Imma
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1      0     0     0  .0236  .0568  .0190      0      0  .0189
Na2    .25   .25   .75  .0223  .0230  .0667      0 -.0036      0
Ni1    .25   .25   .25  .0068  .0066  .0082      0  .0011      0
Fe1      0     0    .5  .0090  .0084  .0083      0      0  .0025
F1       0   .25 .1473  .0074  .0286  .0177      0      0      0
F2       0 .4109 .7299  .0229  .0207  .0109      0      0  .0016
F3   .1960 .3840 .4348  .0162  .0188  .0290  .0051  .0011 -.0108
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F7 Fe Na2 Ni
 
Laligant Y, Calage Y, Heger G, Pannetier J, Ferey G
 
Journal of Solid State Chemistry 78 (1989) 66-77
Ordered Magnetic Frustration VII. Na2 Ni Fe F7: Reexamination of
Its Crystal Structure in the True Space Group after Corrections from
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at
4.2 and 55 K
_cod_database_code 1000258
_database_code_amcsd 0013631
7.203 10.255 7.429 90 90 90 Imma
atom    x    y    z
Na1     0    0    0
Na2   .25  .25  .75
Ni1   .25  .25  .25
Fe1     0    0   .5
F1      0  .25 .143
F2      0 .417 .733
F3   .196 .377 .429
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F7 Fe Na2 Ni
 
Laligant Y, Calage Y, Heger G, Pannetier J, Ferey G
 
Journal of Solid State Chemistry 78 (1989) 66-77
Ordered Magnetic Frustration VII. Na2 Ni Fe F7: Reexamination of
Its Crystal Structure in the True Space Group after Corrections from
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at
4.2 and 55 K
_cod_database_code 1000259
_database_code_amcsd 0013632
7.203 10.256 7.429 90 90 90 Imma
atom    x    y    z
Na1     0    0    0
Na2   .25  .25  .75
Ni1   .25  .25  .25
Fe1     0    0   .5
F1      0  .25 .146
F2      0 .416 .734
F3   .196 .376 .428
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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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Co F4 Li
 
Lacorre P, Pannetier J, Averdunk F, Hoppe R, Ferey G
 
Journal of Solid State Chemistry 79 (1989) 1-11
Crystal and Magnetic Structures of Li Co F4: The First Compound with
a Dirutile Structure
_cod_database_code 1000260
_database_code_amcsd 0013646
5.4354 4.6527 5.5392 90 114.117 90 P2_1/c
atom     x     y     z
Li1     .5    .5     0
Co1      0     0     0
F1   .8532 .7948 .6684
F2   .3246 .6853 .6213
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Co F4 Li
 
Lacorre P, Pannetier J, Averdunk F, Hoppe R, Ferey G
 
Journal of Solid State Chemistry 79 (1989) 1-11
Crystal and Magnetic Structures of Li Co F4: The First Compound with
a Dirutile Structure
_cod_database_code 1000261
_database_code_amcsd 0013647
5.4296 4.6462 5.5371 90 114.244 90 P2_1/c
atom     x     y     z
Li1     .5    .5     0
Co1      0     0     0
F1   .8532 .7924 .6668
F2   .3249 .6844 .6239
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VO(HPO4)(H2O)2
 
Le Bail A, Ferey G, Amoros P, Beltran Porter D, Villeneuve G
 
Journal of Solid State Chemistry 79 (1989) 169-176
Crystal structure of beta-VO(HPO4)(H2O)2 solved from X-Ray powder diffraction
_cod_database_code 1000072
_database_code_amcsd 0013650
5.659 7.578 12.623 89.66 102.14 92.23 P-1
atom     x     y     z
V1   .8860 .2762 .3628
V2   .9087 .2197 .8621
P1    .831 .3440 .6101
P2    .847 .1605 .1070
O1    .963  .269  .713
O2    .958  .267  .219
O3    .959  .237  .023
O4    .882  .229  .509
O5    .265  .382  .903
O6    .224  .112  .406
O7    .860  .543 .5976
O8    .858  .962 .1211
OH1   .550 .3136  .603
OH2   .548  .197 .0805
Wat1  .646  .400 .3312
Wat2  .671  .099 .8364
Wat3  .726  .019 .3417
Wat4  .765  .466  .860
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La2 O5 Pd2
 
Attfield J, Ferey G
 
Journal of Solid State Chemistry 80 (1989) 286-298
Structural correlations within the lanthanum palladium oxide family
_cod_database_code 1000482
_database_code_amcsd 0013657
6.703 6.703 5.630 90 90 90 P4_2/m
atom     x     y    z
La1  .2648 .1080    0
Pd1  .3099 .5951    0
O1    .198  .402 .255
O2       0     0  .25
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La2 O4 Pd
 
Attfield J, Ferey G
 
Journal of Solid State Chemistry 80 (1989) 286-298
Structural correlations within the lanthanum palladium oxide family
_cod_database_code 1000483
_database_code_amcsd 0013658
4.055 4.055 12.62 90 90 90 I4/mmm
atom x  y    z
La1  0  0 .351
Pd1  0  0    0
O1   0 .5    0
O2   0 .5  .25
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La4 O7 Pd
 
Attfield J, Ferey G
 
Journal of Solid State Chemistry 80 (1989) 286-298
Structural correlations within the lanthanum palladium oxide family
_cod_database_code 1000484
_database_code_amcsd 0013659
13.469 4.0262 9.448 90 133.42 90 C2/m
atom     x  y      z
La1  .2470 .5  .1540
La2  .5839  0  .3889
Pd1      0  0      0
O1       0 .5      0
O2   .3673  0  .3101
O3   .0875  0 -.1126
O4   .2961 .5  .4462
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La2CO5
 
Attfield J, Ferey G
 
Journal of Solid State Chemistry 82 (1989) 132-138
Structure determination of La2O2CO3-II and the unusual disordered
phase La2O2.52(CO3)0.74Li0.52 using powder diffraction
_cod_database_code 1000463
_database_code_amcsd 0013662
4.0755 4.0755 15.957 90 90 120 P6_3/mmc
atom    x   y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
La1   1/3 2/3 .09570       .224   .224   .336   .112      0      0
O1    1/3 2/3  .5577
O2      0   0  .1786
C    .040 .08    .25 1/3
O3   .235 .47    .25 1/3
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La2CO4.85
 
Attfield J, Ferey G
 
Journal of Solid State Chemistry 82 (1989) 132-138
Structure determination of La2O2CO3-II and the unusual disordered
phase La2O2.52(CO3)0.74Li0.52 using powder diffraction
_cod_database_code 1000464
_database_code_amcsd 0013663
4.0852 4.0852 16.2211 90 90 120 P6_3/mmc
atom   x    y      z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
La   1/3  2/3 .09422        .438   .438   .674   .219      0      0
O1   1/3  2/3  .5566
O2     0    0  .1804
C   .058 .116    .25 .282
O3  .228 .456    .25 .282
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La2Li0.52CO4.74
 
Attfield J, Ferey G
 
Journal of Solid State Chemistry 82 (1989) 132-138
Structure determination of La2O2CO3-II and the unusual disordered
phase La2O2.52(CO3)0.74Li0.52 using powder diffraction
_cod_database_code 1000465
_database_code_amcsd 0013664
4.0580 4.0580 16.22189 90 90 120 P6_3/mmc
atom      x      y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
La      1/3    2/3 .0943         .45    .45    .82   .225      0      0
O1      1/3    2/3 .5569         .33    .33    1.2   .165      0      0
O2   -.0341 -.0681 .1755 .266
O3     .228   .456   .25 .247
O4     .262   .131  .133 .067
C     .0470   .094   .25 .247
Li      2/3    1/3   .25  .52
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Volborthite
Download hom/volborthite.pdf
Lafontaine M A, LeBail A, Ferey G
 
Journal of Solid State Chemistry 85 (1990) 220-227
Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog
of volborthite; crystal structure determination from X-ray and neutron data;
structural correlations
Note: neutron data on a synthetic sample
_database_code_amcsd 0013677
10.607 5.864 7.214 90 94.88 90 C2/m
atom     x     y     z Biso
Cu1      0     0     0 1.02
Cu2    .25   .25     0 1.02
V    .9959    .5 .2516  .55
O1       0    .5    .5  1.5
O2   .3428    .5 .1095  1.5
O3   .0756 .2635 .1864  1.5
O4   .1622    .5 .8381  1.5
Ow   .3223    .5 .4894  1.5
H1   .3501    .5 .2376  5.7
H2   .3536 .3714 .5639  5.7
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Volborthite
Download hom/volborthite.pdf
Lafontaine M A, LeBail A, Ferey G
 
Journal of Solid State Chemistry 85 (1990) 220-227
Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog
of volborthite; crystal structure determination from X-ray and neutron data;
structural correlations
Note: X-ray data on a synthetic sample
_database_code_amcsd 0013678
10.606 5.874 7.213 90 94.90 90 C2/m
atom     x     y     z Biso
Cu1      0     0     0  .69
Cu2    .25   .25     0 1.81
V    .9959    .5 .2516  .55
O1       0    .5    .5 4.27
O2   .3424    .5 .1143 1.55
O3   .0682 .2721 .1846 1.82
O4   .1548    .5 .8464 2.02
Ow   .3261    .5 .4788 4.71
H    .3501    .5 .2376  5.7
H    .3536 .3714 .5639  5.7
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BaAlF5
 
Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M
 
Journal of Solid State Chemistry 89 (1990) 282-291
Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron
powder diffraction: a model for the alpha - beta - gamma transitions
_cod_database_code 1000129
_database_code_amcsd 0013688
13.7168 5.6054 4.9329 90 90 90 P2_12_12_1
atom      x     y     z
Ba   -.0943 .0905 .0197
Al    .8348 .5981 .4362
F1    .7260 .1454 .8142
F2    .5812 .2151 .1164
F3    .8959 .3334 .5496
F4   -.0792 .5997 .1563
F5    .7511 .4099 .2258
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BaAlF5
 
Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M
 
Journal of Solid State Chemistry 89 (1990) 282-291
Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron
powder diffraction: a model for the alpha - beta - gamma transitions
_cod_database_code 1000130
_database_code_amcsd 0013689
5.1517 19.56659 7.5567 90 92.426 90 P2_1/n
atom     x     y     z
Ba1  .2820 .0389 .7400
Ba2  .2560 .2700 .4743
Al1  .2460 .8680 .5280
Al2  .7676 .8925 .8495
F1   .9456 .4002 .8494
F2   .7470 .4830 .6195
F3   .2134 .1983 .1826
F4   .5056 .1142 .0141
F5   .4438 .4037 .7870
F6   .2670 .4543 .0587
F7   .0584 .3489 .1469
F8   .5226 .3841 .4567
F9   .5420 .3446 .0892
F10  .2749 .7882 .6440
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BaAlF5
 
Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M
 
Journal of Solid State Chemistry 89 (1990) 282-291
Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron
powder diffraction: a model for the alpha - beta - gamma transitions
_cod_database_code 1000131
_database_code_amcsd 0013690
5.2584 9.7298 7.3701 90 90.875 90 P2_1
atom     x     y     z
Ba1  .0105     0 .8864
Ba2  .4871 .3472 .6389
Al1  .0101 .6266 .5701
Al2  .5145 .7334 .8680
F1   .2518 .0464 .5324
F2   .2519 .2536 .9442
F3   .7654 .0361 .5553
F4   .2677 .7345 .0329
F5   .0387 .5110 .7553
F6   .5064 .9165 .8419
F7   .9916 .2619 .6009
F8   .4485 .0569 .1350
F9   .2832 .7286 .6782
F10  .7924 .7449 .7038
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CsCoF4
 
Lacorre P, Pannetier J, Fleischer T, Hoppe R, Ferey G
 
Journal of Solid State Chemistry 93 (1991) 37-45
Ordered magnetic frustration: XVI.Magnetic structure of CsCoF4 at 1.5 K
_cod_database_code 1000490
_database_code_amcsd 0013718
12.4476 12.4476 12.9277 90 90 90 I-4c2
atom     x     y     z
Cs1      0     0   .25
Cs2  .3499 .8282 .6816
Co1     .5     0     0
Co2  .7918 .0725 .9833
F1   .3421 .9999 .9947
F2   .1397 .0661 .9843
F3   .0755 .2072 .1409
F4   .9193 .7909 .8616
F5   .2196 .7196    .5
F6       0    .5 .1419
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CsCoF4
 
Lacorre P, Pannetier J, Fleischer T, Hoppe R, Ferey G
 
Journal of Solid State Chemistry 93 (1991) 37-45
Ordered magnetic frustration: XVI.Magnetic structure of CsCoF4 at 1.5 K
_cod_database_code 1000491
_database_code_amcsd 0013719
12.4353 12.4353 12.8612 90 90 90 I-4c2
atom     x     y     z
Cs1      0     0   .25
Cs2  .3433 .8341 .6799
Co1     .5     0     0
Co2  .7932 .0749 .9861
F1   .3432 .0014 .9899
F2   .1412 .0655 .9912
F3   .0767 .2094 .1444
F4   .9197 .7912 .8632
F5   .2208 .7208    .5
F6       0    .5 .1433
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Cr2 F5
 
Lacorre P, Ferey G, Pannetier J
 
Journal of Solid State Chemistry 96 (1992) 227-236
The magnetic structure of Cr2 F5
_cod_database_code 1000420
_database_code_amcsd 0013723
7.7526 7.5228 7.4477 90 124.081 90 C2/c
atom     x     y     z
Cr1      0     0     0
Cr2      0    .5     0
F1       0 .0530   .25
F2   .2967 .9773 .1759
F3   .0235 .2454 .9667
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Ba F7 Fe Mn
 
Lacorre P, Pannetier J, Pebler J, Nagel J, Babel D, de Kozak A, Samouel M, Ferey G
 
Journal of Solid State Chemistry 101 (1992) 296-308
Ordered magnetic frustration: XVII. Is Ba Mn Fe F7 frustrated?
Mossbauer spectrocopy, magnetic susceptibility, and magnetic structure at 2 K
_cod_database_code 1000498
_database_code_amcsd 0013757
5.5075 10.9584 9.1427 90 94.568 90 P2_1/c
atom     x     y     z
Ba1  .2280 .1685 .0425
Mn1  .8103 .0631 .3803
Fe1  .6926 .1205 .7665
F1    .404 .2823 .2853
F2   .4993 .0299 .2515
F3   .1445 .3996 .0107
F4   .9837 .4835 .2807
F5   .0972 .7378 .2144
F6   .3466 .6469 .9398
F7   .7159 .4053 .4754
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MnAlF5
 
Ferey G, Leblanc M, Mercier A
 
Journal of Solid State Chemistry 102 (1993) 9-19
A new refinement of the crystal structure of MnAlF5: new structural
correlations with MnCrF5 and Cr2F5 using orthogonal subcell twinning
_cod_database_code 1000348
_database_code_amcsd 0013758
3.5837 9.854 9.537 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)
Mn1  .5     0     0  .0072  .0084  .0106      0      0  .0041
Al1   0 .2059   .25  .0040  .0049  .0060      0      0      0
F1    0 .3296 .1176  .0254  .0134  .0191      0      0  .0107
F2    0 .0731 .1156  .0144  .0121  .0094      0      0 -.0049
F3    0 .6923   .25  .0039  .0230  .0315      0      0      0
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Fe1.21PO4X (X=F,OH,H2O)
 
Loiseau T, Lacorre P, Calage Y, Greneche J, Ferey G
 
Journal of Solid State Chemistry 105 (1993) 417-427
Crystal structure and magnetic study of a new iron(III) phosphate,
Fe1.21PO4X (X=F,OH,H2O), isostructural with 3MgSO4*Mg(OH)2*H2O
_cod_database_code 1000351
_database_code_amcsd 0013783
5.184 5.184 13.040 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1  0 .0330 .4988 .303  .0107  .0112  .0122      0      0 -.0002
P1   0   .75  .125       .0104  .0104  .0118      0      0      0
O1   0 .5058 .1912       .0247  .0273  .0322      0      0  .0172
F1   0   .25  .375  .45  .0197  .0197  .0168      0      0      0
O2   0   .25  .375  .55  .0197  .0197  .0168      0      0      0
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Cu6 Fe0.9 O19 V6
 
Permer L, Laligant Y, Ferey G, Calage Y
 
Journal of Solid State Chemistry 107 (1993) 539-546
Crystal structure, magnetic, and Moessbauer studies of
Cu6Fe0.9V6O19: a compound with relaxation effect
_cod_database_code 1000354
_database_code_amcsd 0013787
12.9399 12.9399 7.1275 90 90 120 R-3
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .0419 .7627 .0997      .0164  .0152  .0189  .0109 -.0005  .0000
Fe1      0     0     0  .9  .0111  .0111  .0078  .0055      0      0
V1   .1552 .0204 .3292      .0072  .0091  .0082  .0043  .0004  .0001
O1   .4801 .5768 .1699      .0091  .0106  .0101  .0068  .0022  .0018
O2   .4566 .6837 .4823      .0083  .0096  .0096  .0040  .0000 -.0002
O3       0     0    .5      .0079   .007  .0081  .0040      0      0
O4   .5980 .7009 .8546      .0111  .0157  .0091  .0080  .0015 -.0005
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Cu3Fe4(VO4)6
 
Lafontaine M, Greneche J, Laligant Y, Ferey G
 
Journal of Solid State Chemistry 108 (1994) 1-10
beta-Cu3Fe4(VO4)6: Structural study and relationships; physical properties
_cod_database_code 1000346
_database_code_amcsd 0013788
6.600 8.048 9.759 106.08 103.72 102.28 P-1
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1      0    .5    .5  .0261  .0120  .0383  .0075  .0226  .0110
Cu2  .7226 .7085 .2093  .0121  .0207  .0354  .0067  .0132  .0156
Fe1  .3805 .9487 .6078  .0057  .0115  .0124  .0023  .0019  .0070
Fe2  .0410 .2035 .0091  .0055   .011  .0139  .0019  .0017  .0064
V1   .8917 .8998 .6644   .004  .0094  .0090  .0009  .0012  .0036
V2   .2208 .6546 .2699  .0048  .0105  .0102  .0030  .0015   .005
V3   .5903 .2681 .1236  .0045  .0093  .0072  .0014  .0006  .0043
O1   .0778 .0591 .1444  .0059  .0132  .0115  .0019 -.0033  .0047
O2   .5611 .1363 .2296  .0114  .0245  .0160 -.0028  .0003  .0039
O3   .1765 .4381 .1833  .0110  .0111  .0269  .0043  .0063  .0035
O4   .9960 .2843 .8319  .0088  .0255  .0127  .0069  .0060  .0036
O5   .2396 .7842 .9721  .0102  .0303  .0284  .0120  .0103   .015
O6   .8715 .9775 .3506  .0101   .010  .0220  .0028  .0047  .0037
O7   .5267 .2340 .7345  .0114  .0291  .0306  .0047  .0152  .0219
O8   .3417 .2373 .9889  .0101  .0166  .0117  .0049  .0017   .006
O9   .3314 .0362 .4267  .0089  .0286  .0180  .0066  .0104  .0146
O10  .2077 .6913 .4518  .0152  .0181  .0187  .0079  .0015  .0015
O11  .6996 .4854 .2432  .0169  .0373  .0408  .0029  .0159  .0172
O12  .1301 .3131 .4202  .0158  .0256  .0162 -.0027  .0060  .0103
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F Fe H4 N O4 P
 
Loiseau T, Calage Y, Lacorre P, Ferey G
 
Journal of Solid State Chemistry 111 (1994) 390-396
NH4FePO4F: structural study and magnetic properties
_cod_database_code 1000359
_database_code_amcsd 0013817
12.993 6.468 10.640 90 90 90 Pna2_1
atom     x     y     z
Fe1  .3868 .4911 .0007
Fe2  .2471  .253 .2508
P1   .5015 .3289 .2498
P2   .1841 .4994 .5035
F1   .2748 .4717 .1298
F2   .2279 .0327 .3801
O1   .4867 .4729 .1355
O2   .5168 .4686 .3659
O3   .4037 .2024 .2694
O4   .5964 .1893 .2304
O5   .1164 .3098 .5320
O6   .1166 .6904 .4756
O7   .2538 .5487 .6163
O8   .2552 .4570 .3889
N1   .3897 .7825 .3131
N2   .0996 .6780 .0646
H1    .393  .910  .327
H2    .390  .761  .235
H3    .335  .733  .344
H4    .441  .724  .346
H5    .132  .672     0
H6    .117  .584  .110
H7    .039  .666  .050
H8    .110  .785  .099
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H8 N2 O8 P0.96 V2.04
 
Ninclaus C, Retoux R, Riou D, Ferey G
 
Journal of Solid State Chemistry 122 (1996) 139-142
Synthesis and structure determination of the disordered V(V)-P compound
(N H4)2 V(IV) O (V(V)2-x Px O7)
_cod_database_code 1000480
_database_code_amcsd 0013881
8.629 8.629 5.648 90 90 90 P4
atom     x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V1   .3694 .1308  .0077 .52   .010   .010   .017  -.002   .000   .005
P1   .3694 .1308  .0077 .48   .010   .010   .017  -.002   .000   .005
V2      .5    .5      0       .013   .013   .017      0      0      0
V3       0     0  .0086       .013   .013   .019      0      0      0
O1       0     0  .2928       .033   .033   .023      0      0      0
O2      .5    .5  .2802       .031   .031   .021      0      0      0
O3   .3698 .1302  .2857       .024   .024   .020   .004   .002   .001
O4      .5     0 -.0922       .032   .082   .018  -.012      0      0
O5   .4166 .2987 -.0991       .031   .012   .035  -.004  -.011   .000
O6   .2018 .0830 -.0985       .014   .027   .031  -.007   .000   .004
N1   .1700 .3308  .5292       .034   .038   .018   .018   .000   .000
H1   .2388 .2704  .4528
H2   .0858 .3445  .4376
H3   .2135 .4234  .5606
H4   .1420 .2849  .6658
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FeF3
 
De Pape R, Ferey G
 
Materials Research Bulletin 21 (1986) 971-978
A new form of FeF3 with the pyrochlore structure: Soft chemistry,
crystal structure, thermal transitions and structural correlations with
the other forms of FeF3
_cod_database_code 1000228
_database_code_amcsd 0014319
10.325 10.325 10.325 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z
Fe1      0    0    0
F1   .3104 .125 .125
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F2 Ga3 H10.5 N1.5 O12.5 P3
 
Loiseau T, Taulelle F, Ferey G
 
Microporous Materials 9 (1997) 83-93
Crystal structure and solid-state nuclear magnetic resonance
characterization of an oxyfluorinated three-dimensional framework
gallophosphate with ULM-4 structural type. Structural relationships
with (Ga As O4)-2
_cod_database_code 1000458
_database_code_amcsd 0014402
8.674 10.190 16.82599 90 94.21 90 P2_1/n
atom     x     y     z  occ
Ga1  .2689 .8271 .2010
Ga2  .9248 .6608 .2317
Ga3  .4165 .8519 .4029
P1   .0963 .6419 .0713
P2   .6239 .8541 .2565
P3   .2215 .6252 .3370
F1   .0483 .8284 .2204
F2   .2966 .9192 .3036
O1   .2337 .7207 .1063
O2   .3480 .0033 .4499
O3   .9692 .6237 .1292
O4   .5324 .7873 .4962
O5   .5795 .8175 .3407
O6   .4902 .8342 .1920
O7   .8155 .4955 .2428
O8   .7522 .7612 .2358
O9   .2951 .6656 .2617
O10  .0433 .6388 .3268
O11  .2760 .7133 .4094
O12  .2339 .9848 .1395
N1    .999  .028 .3507
C1       0     0    .5
C2    .970  .951  .418   .5
C3    .965  .073  .433   .5
O13  .4487 .5096 .5240   .5
N2   .3325 .4663 .5922 .167
C4   .3325 .4663 .5922  .25
N3   .1901 .4207 .5472 .167
C5   .1901 .4207 .5472  .25
N4   .0631 .5348 .5245 .167
C6   .0631 .5348 .5245  .25
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Bi2Sr2CaCu2O8
 
Hervieu M, Michel C, Domenges B, Laligant Y, Lebail A, Ferey G, Raveau B
 
Modern Physics Letters B2 (1988) 491-500
Electron microscopy study of the superconductor "Bi2Sr2CaCu2O8"
_cod_database_code 1000285
_database_code_amcsd 0014652
5.4054 5.4016 30.7152 90 90 90 Amaa
atom    x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  .052 .2745 .0524  .5   .054   .008   .033      0      0      0
Sr1     0   .75 .3597       .095    .01   .068      0      0      0
Cu1    .5   .75 .3033          0      0   .096      0      0      0
Ca1    .5   .25   .25       .099    .03   .158      0      0      0
O1    .75     0  .201
O2    .25    .5  .201
O3      0   .25  .385
O4     .5   .27 .0524
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Ba2 Cu2.5 O7 Pd0.5 Y
 
Ferey G, Le Bail A, Laligant Y, Hervieu M, Raveau B, Sulpice A, Tournier R
 
Physica C 153 (1988) 489-490
Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The
oxide Y Ba2 Cu3-x Pdx Oy (x=0.5) with Pd^2+^ in square planar coordination
_cod_database_code 1008378
_database_code_amcsd 0016288
3.841 3.883 11.671 90 90 90 Pmmm
atom  x  y     z occ
Y1   .5 .5    .5
Ba1  .5 .5 .1841
Cu1   0  0 .3582
Cu2   0  0     0  .5
Pd1   0  0     0  .5
O1    0  0  .158
O2    0 .5  .367
O3   .5  0  .388
O4   .5  0     0
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YBa2Cu2.5Pd0.5O7
 
Ferey G, Le Bail A, Laligant Y, Hervieu M, Raveau B, Sulpice A, Tournier R
 
Physica C  153 (1988) 489-490
Ordered Pd2+ - Cu2+ substitution in 1.2.3. superconductor: The
oxide YBa2Cu3-xPdxOy (x=0.5) with Pd2+ in square planar coordination.
_cod_database_code 1000066
_database_code_amcsd 0015102
3.841 3.883 11.671 90 90 90 Pmmm
atom  x  y     z occ
Y    .5 .5    .5
Ba   .5 .5 .1841
Cu1   0  0 .3582
Cu2   0  0     0  .5
Pd    0  0     0  .5
O1    0  0  .158
O2    0 .5  .367
O3   .5  0  .388
O4   .5  0     0
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F3 Fe
 
Leblanc M, Pannetier J, Ferey G, de Pape R
 
Revue de Chimie Minerale 22 (1985) 107-114
Single crystal refinement of the structure of rhombohedral Fe F3
_cod_database_code 1000476
_database_code_amcsd 0015398
5.362 5.362 5.362 57.94 57.94 57.94 R-3c
atom      x     y   z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1       0     0   0  .0056  .0056  .0056 -.0020  -.002  -.002
F1   -.1607 .6607 .25  .0112  .0112  .0112 -.0079 -.0029 -.0029
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Ba2Cu5F14
 
de Kozak A, Samouel M, Renaudin J, Ferey G
 
Revue de Chimie Minerale 23 (1986) 352-361
Fluorures complexes de cuivre II. V. Structure cristalline de alpha-Ba2Cu5F14
_cod_database_code 1000411
_database_code_amcsd 0015399
18.170 6.652 10.328 90 117.10 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  .1641 .6148 .1300  .0159  .0043  .0164  .0003  .0104 -.0009
Cu1  .1749 .1180 .9914  .0135  .0046  .0140  .0015  .0117  .0008
Cu2  .0359 .1418 .1407  .0139  .0023  .0158  .0003  .0112  .0007
Cu3      0 .6456   .25  .0108  .0040  .0133      0  .0093      0
F1   .9675 .4289 .3567  .0288  .0086  .0255  .0015  .0198  .0001
F2   .8912 .3478 .6030  .0132  .0041  .0238 -.0064  .0079 -.0038
F3   .7762 .1435 .6356  .0229  .0049  .0176 -.0022  .0105 -.0018
F4   .9252 .1306 .1165  .0116  .0155  .0160  .0025  .0095  .0010
F5   .7505 .0822 .8970  .0159  .0055  .0222  .0009  .0108  .0008
F6   .9654 .1480 .8727  .0320  .0010  .0305  .0001  .0266  .0003
F7   .8590 .1564 .3570  .0145  .0269  .0230  .0026  .0196  .0019
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Ba2 F18 Zn7
 
Renaudin J, Ferey G, de Kozak A, Samouel M
 
Revue de Chimie Minerale 23 (1986) 497-507
Structure cristalline de Ba2 Zn7 F18
_cod_database_code 1000497
_database_code_amcsd 0015400
7.032 7.292 7.505 94.24 92.82 116.39 P-1
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .3160 .6877 .6320  .0105  .0094  .0115  .0056 -.0015  .0004
Zn1      0     0    .5  .0107  .0075  .0091  .0061  .0012  .0020
Zn2  .1916 .8715 .1791  .0104  .0068  .0094  .0051 -.0008  .0012
Zn3  .8217 .6198 .8062  .0098  .0081  .0092  .0053  .0008  .0011
Zn4  .6104 .7331 .1240  .0103  .0081  .0095  .0055  .0007  .0018
F1   .4785 .5614 .3224  .0102  .0136  .0130  .0062  .0002  .0015
F2   .1085 .7713 .9241  .0098  .0128  .0118  .0012 -.0014 -.0020
F3   .7162 .9888 .5565  .0098  .0134  .0160  .0048  .0020  .0012
F4   .9187 .7177 .5721  .0217  .0098  .0102  .0081  .0077  .0053
F5   .9071 .8728 .2390  .0091  .0126  .0106  .0049  .0003 -.0025
F6   .7036 .8238 .8800  .0151  .0102  .0100  .0077  .0013  .0017
F7   .1027 .6046 .2848  .0196  .0108  .0152  .0097  .0006  .0030
F8   .4972 .9275 .1839  .0114  .0115  .0208  .0078  .0008 -.0011
F9   .6788 .4861 .0258  .0136  .0104  .0132  .0078 -.0010  .0032
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GaP04*2H20
 
Loiseau T, Paulet C, Ferey G
 
Solid State Chemistry and Crystal Chemistry 1 (1998) 667-674
Crystal structure determination of the hydrated gallium phosphate GaPO4*2H2O, analog of variscite
_database_code_amcsd 0015448
9.9260 8.6189 9.7622 90 90 90 Pbca
atom      x     y      z Uiso
Ga    .1323 .1539  .1704 .009
P     .1497 .4682  .3554 .008
O1    .1105 .2989  .3233 .012
O2    .0477 .5827  .2921 .012
O3    .2888 .5046  .2956 .012
O4    .1483 .4860  .5122 .011
OW1   .0577 .3336  .0568 .015
OW2   .3088 .2329  .1114 .013
H11   .0644 .3081 -.0394 .064
H12  -.0125 .3548  .0740 .064
H21   .3150 .3173  .0865 .028
H22   .3625 .1739  .1228 .108
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Ba2 F18 Ni7
 
Renaudin J, Ferey G, Kozak A, Samouel M, Lacorre P
 
Solid State Communications 65 (1988) 185-188
Crystal and magnetic structures of the ferrimagnet Ba2 Ni7 F18
_cod_database_code 1000248
_database_code_amcsd 0015454
6.937 7.229 7.456 94.37 93.16 115.86 P-1
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .3137 .6918 .6343  .0077  .0089  .0101  .0009 -.0002  .0032
Ni1      0     0    .5  .0067  .0064  .0069  .0015  .0014  .0028
Ni2  .1908 .8770 .1823  .0064  .0058  .0074  .0012  .0006  .0022
Ni3  .8189 .6151 .8041  .0066  .0063  .0072  .0010  .0013  .0025
Ni4  .6066 .7233 .1185  .0060  .0069  .0072  .0015  .0011  .0025
F1   .4804 .5612 .3224  .0089  .0110  .0106  .0043  .0009  .0027
F2   .1067 .7699 .9272  .0115  .0139  .0085 -.0036 -.0013  .0038
F3   .7168 .9907 .5574  .0086  .0113  .0087  .0007  .0002  .0031
F4   .9203 .7181 .5724  .0174  .0125  .0105  .0049  .0045  .0081
F5   .9034 .8728 .2401  .0088  .0158  .0089 -.0008 -.0012  .0063
F6   .7059 .8252 .8792  .0109  .0078  .0107  .0032  .0036  .0055
F7   .1007 .6058 .2809  .0132  .0053  .0124  .0010  .0022  .0030
F8   .4956 .9275 .1807  .0082  .0117  .0149 -.0005  .0017  .0053
F9   .6798 .4867 .0261  .0087  .0084  .0087  .0017  .0012  .0033
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Ba2 F18 Ni7
 
Renaudin J, Ferey G, Kozak A, Samouel M, Lacorre P
 
Solid State Communications 65 (1988) 185-188
Crystal and magnetic structures of the ferrimagnet Ba2 Ni7 F18
_cod_database_code 1000249
_database_code_amcsd 0015455
6.924 7.218 7.437 94.39 93.20 115.82 P-1
atom    x    y    z
Ba1  .315 .697 .624
Ni1     0    0   .5
Ni2  .199 .884 .186
Ni3  .823 .618 .799
Ni4  .676 .718 .115
F1   .480 .565 .324
F2   .110 .762 .934
F3   .721 .986 .561
F4   .916 .712 .576
F5   .907 .878 .244
F6   .691 .811 .873
F7   .078 .606 .270
F8   .513 .924 .181
F9   .692 .497 .012
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Cr F7 Na2 Ni
 
Laligant Y, Ferey G, Heger G, Pannetier J
 
Zeitschrift fur Anorganische und Allgemeine Chemie 553 (1987) 163-171
Refinement of the crystal and frustrated magnetic structures of the
direct weberite Na2 Ni Cr F7 by neutron powder diffraction
_cod_database_code 1000237
_database_code_amcsd 0015791
7.183 10.224 7.414 90 90 90 Imma
atom     x     y     z
Na1      0     0     0
Na2    .25   .25   .75
F1       0   .25  .144
F2       0 .4120 .7265
F3   .1957 .3850 .4361
Ni1    .25   .25   .25
Cr1      0     0    .5
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