American Mineralogist Crystal Structure Database

63 matching records for this search.

Romarchite
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Pannetier J, Denes G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=36&spage=2763
Acta Crystallographica B36 (1980) 2763-2765
Tin(II) oxide: structure refinement and thermal expansion
_database_code_amcsd 0009724
3.8029 3.8029 4.8382 90 90 90 P4/nmm
atom  x y     z Biso
Sn   .5 0 .2383  .57
O     0 0     0  .99
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KAlF4
 
Mouet J, Pannetier J, Fourquet J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=32
Acta Crystallographica B37 (1981) 32-34
The Room-Temperature Structure of Potassium Tetrafluoroaluminate
_cod_database_code 1000166
_database_code_amcsd 0009729
5.043 5.043 6.164 90 90 90 P4/mbm
atom     x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     .5    .5  .0192  .0192  .0407  .0004      0      0
Al       0      0     0  .0059  .0059  .0137      0      0      0
F1   .2989 -.2011     0  .0076  .0076  .0550  .0018      0      0
F2       0      0 .2842  .0347  .0347  .0123      0      0      0
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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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Kieserite
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Bregeault J, Herpin P, Manoli J, Pannetier G
 
Bulletin de la Societe Chimique de France 1970 (1970) 4243-4248
Affinement de la structure de la kieserite MgSO4*H2O
Locality: Gebra-Lohra mine, Germany
_cod_database_code 1100087
_database_code_amcsd 0018262
6.891 7.624 7.645 90 117.683 90 C2/c
atom     x     y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Mg       0    .5     0  .67  .0064  .0020  .0035 -.00007  .0016 -.00002
S        0 .1548   .25  .39  .0013  .0010  .0026       0  .0009       0
O1   .1755 .0445 .3942 1.06  .0077  .0033  .0068   .0021  .0038   .0025
O2   .0895 .2667 .1485  .98  .0071  .0034  .0063   .0000  .0045   .0021
O3       0 .6366   .25  .81  .0075  .0034  .0044       0  .0026       0
H     .125  .708  .298 1.32
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Fe15.9 Mn1.44 O27 Sr Zn0.66
 
Collomb A, Litsardakis G, Samaras D, Pannetier J
 
Journal of Magnetism and Magnetic Materials 78 (1989) 219-225
Neutron diffraction studies of the crystallographic and magnetic
structures of SrZn2/3 Mn4/3 Fe16 O27
_cod_database_code 1008439
_database_code_amcsd 0016344
5.9442 5.9442 32.875 90 90 120 P6_3/mmc
atom      x      y      z occ
Sr1       0      0    .25
Fe1     1/3    2/3 -.2456  .5
Fe2     1/3    2/3 -.4234
Fe3      .5      0      0 .15
Fe4      .5      0      0 .85
Zn1       0      0  .0586 .25
Mn1       0      0  .0586 .29
Fe5       0      0  .0586 .46
Zn2     1/3    2/3  .0938 .08
Mn2     1/3    2/3  .0938 .14
Fe6     1/3    2/3  .0938 .78
Mn3     1/3    2/3  .2054 .11
Fe7     1/3    2/3  .2054 .89
Mn4  -.1634 -.3268  .1512 .06
Fe8  -.1634 -.3268  .1512 .94
O1        0      0  .1192
O2      1/3    2/3  .0345
O3      1/3    2/3 -.3245
O4    .4777  .9554    .25
O5    .5067  .0134  .1101
O6   -.1804 -.3608  .0371
O7    .1584  .3168  .1827
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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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F4 H2 K Mn O
 
Palacio F, Andres M, Rodriguez-Carvajal J, Pannetier J
 
Journal of Physics: Condensed Matter 3 (1991) 2379-2390
Magnetic structures of the MnIII weak ferromagnets AMnF4.H2O (A=Rb and K)
_cod_database_code 1006040
_database_code_amcsd 0013261
13.7546 6.1406 10.3343 90 104.230 90 C2/c
atom     x      y     z
K1   .0797  .7218 .4396
Mn1    .25    .25    .5
Mn2      0  .2456   .25
F1   .1023  .2451 .4370
F2   .2484 -.0466 .4608
F3   .0665  .0425 .1821
F4   .0734  .4630 .1871
O1   .2615  .3331 .3016
H1   .1959  .4045 .2505
H2   .3095  .4029  .292
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F4 H2 Mn O Rb
 
Palacio F, Andres M, Rodriguez-Carvajal J, Pannetier J
 
Journal of Physics: Condensed Matter 3 (1991) 2379-2390
Magnetic structures of the MnIII weak ferromagnets AMnF4.H2O (A=Rb and K)
_cod_database_code 1006041
_database_code_amcsd 0013262
13.8323 6.4285 10.4837 90 103.980 90 C2/c
atom     x      y     z
Rb1  .0790  .7452 .4388
Mn1    .25    .25    .5
Mn2      0  .2456   .25
F1   .1051  .2510 .4344
F2   .2494 -.0263 .4584
F3   .0707  .0441 .1874
F4   .0715  .4498 .1883
O1   .2647  .3311 .3086
H1   .2097  .3935 .2508
H2   .3199  .4131  .307
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H Nb O5 Ti
 
Rebbah A, Pannetier J, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 57-62
Localization of Hydrogen in the Layer Oxide H Ti Nb O5
_cod_database_code 1001205
_database_code_amcsd 0013460
6.521 3.773 16.656 90 90 90 Pnma
atom    x   y     z occ
H1   .393 .25  .197
Ti1  .301 .25  .023 .77
Nb1  .301 .25  .023 .23
Ti2  .792 .25  .125 .23
Nb2  .792 .25  .125 .77
O1   .072 .25  .074
O2   .644 .25 -.006
O3   .467 .25  .132
O4   .836 .25  .226
O5   .228 .25  .913
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H Nb O5 Ti
 
Rebbah A, Pannetier J, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 57-62
Localization of Hydrogen in the Layer Oxide H Ti Nb O5
_cod_database_code 1001206
_database_code_amcsd 0013461
6.534 3.777 16.675 90 90 90 Pnma
atom    x   y     z occ
H1   .404 .25  .192
Ti1  .291 .25  .024 .77
Nb1  .291 .25  .024 .23
Ti2  .794 .25  .122 .23
Nb2  .794 .25  .122 .77
O1   .069 .25  .077
O2   .641 .25 -.008
O3   .469 .25  .131
O4   .833 .25  .224
O5   .231 .25  .909
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D Nb O5 Ti
 
Rebbah A, Pannetier J, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 57-62
Localization of Hydrogen in the Layer Oxide H Ti Nb O5
_cod_database_code 1001207
_database_code_amcsd 0013462
6.534 3.776 16.677 90 90 90 Pnma
atom    x   y     z occ
D1   .401 .25  .193
Ti1  .291 .25  .024 .77
Nb1  .291 .25  .024 .23
Ti2  .784 .25  .119 .23
Nb2  .784 .25  .119 .77
O1   .064 .25  .077
O2   .650 .25 -.009
O3   .475 .25  .140
O4   .834 .25  .221
O5   .244 .25  .913
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TaWO5.5
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001211
_database_code_amcsd 0013466
10.4372 10.4372 10.4372 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0    .5
W1       0    0    0    .5
O1   .3089 .125 .125 .9167
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HTaWO6
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001212
_database_code_amcsd 0013467
10.4438 10.4438 10.4438 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0    .5
W1       0    0    0    .5
O1   .3096 .125 .125
H1    .406 .125 .125 .1667
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HTaWO6
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001213
_database_code_amcsd 0013468
10.4443 10.4443 10.4443 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0    .5
W1       0    0    0    .5
O1   .3094 .125 .125
H1    .395 .125 .125 .1667
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DTaWO6
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001214
_database_code_amcsd 0013469
10.4425 10.4425 10.4425 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0    .5
W1       0    0    0    .5
O1   .3093 .125 .125
D1    .418 .125 .125 .1667
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D1.8H0.2TaWO6
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001215
_database_code_amcsd 0013470
10.4421 10.4421 10.4421 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0    .5
W1       0    0    0    .5
O1   .3108 .125 .125
D1    .400 .125 .125 .1333
H1    .400 .125 .125 .0333
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H2Ta2O6
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001216
_database_code_amcsd 0013471
10.6032 10.6032 10.6032 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0
H1    .402 .125 .125 .3333
O1   .3109 .125 .125
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D1.4H1.6Ta2O6
 
Groult D, Pannetier, Raveau B
 
Journal of Solid State Chemistry 41 (1982) 277-285
Neutron diffraction study of the defect pyrochlores TaWO5.5, HTaWO6,
H2Ta2O6, and HTaWO6*H2 O
_cod_database_code 1001217
_database_code_amcsd 0013472
10.6106 10.6106 10.6106 90 90 90 *Fd3m
.125 .125 .125
atom     x    y    z   occ
Ta1      0    0    0
D1    .391 .125 .125 .0667
H1    .391 .125 .125 .2667
O1   .3107 .125 .125
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LiFeSnO4
 
Lacorre P, Hervieu M, Pannetier J, Choisnet J, Raveau B
 
Journal of Solid State Chemistry 50 (1983) 196-203
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
_cod_database_code 1000432
_database_code_amcsd 0013515
3.066 5.066 9.874 90 90 90 Pmcn
atom   x     y      z occ
Li1  .25  .935   .466 .38
Li2  .25  .972   .605 .12
Fe1  .25 .9861  .1419  .5
Sn1  .25 .9861  .1419  .5
O1   .25 .7076  .2828
O2   .25 .2039 -.0394
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Li.7Fe.375Sn.54O2
 
Lacorre P, Hervieu M, Pannetier J, Choisnet J, Raveau B
 
Journal of Solid State Chemistry 50 (1983) 196-203
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
_cod_database_code 1000433
_database_code_amcsd 0013516
3.074 5.116 9.881 90 90 90 Pmcn
atom   x     y      z  occ
Li1  .25  .907   .423 .625
Li2  .25 .9663  .1362 .083
Fe1  .25 .9663  .1362 .375
Sn1  .25 .9663  .1362 .542
O1   .25 .6602  .2704
O2   .25 .2154 -.0347
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LiFeSnO4
 
Lacorre P, Hervieu M, Pannetier J, Choisnet J, Raveau B
 
Journal of Solid State Chemistry 50 (1983) 196-203
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
_cod_database_code 1000434
_database_code_amcsd 0013517
6.012 6.012 9.776 90 90 120 P6_3mc
atom     x      y     z   occ
Li1    1/3    2/3 -.095   .56
Fe1    1/3    2/3 -.095   .44
Li2      0      0  .502
Sn1    1/3    2/3 .4862
Li3  .1675 -.1675  .214 .1467
Fe2  .1675 -.1675  .214   .52
Sn2  .1675 -.1675  .214 .3333
O1       0      0 .3145
O2     1/3    2/3 .1076
O3   .4808 -.4808 .3464
O4   .1737 -.1737 .6036
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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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Cs F13 Yb4
 
Aleonard S, Lambert B, Pannetier J, Gorius M, Roux M
 
Journal of Solid State Chemistry 58 (1985) 226-232
Etude par diffraction neutronique de la phase Cs4-x Yb12 F40-x
(0<= X <=1): Hypothese Structurale.
_cod_database_code 1008347
_database_code_amcsd 0016258
7.999 7.999 17.096 90 90 120 P6_3mc
atom     x      y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Yb1  .5116 -.5116 .0023      .0052  .0052  .0097  .0031  .0010 -.0010
Yb2  .5061 -.5061 .2528      .0090  .0090  .0036  .0049  .0002 -.0002
Cs1      0      0 .3725 .75  .0228  .0228  .0064  .0114      0      0
Cs2      0      0 .1308 .75  .0203  .0203  .0001  .0102      0      0
F1   .4990 -.4990 .3795      .0583  .0583  .0073  .0400  .0053 -.0053
F2   .5175 -.5175 .1246      .0528  .0528  .0050  .0264 -.0034  .0034
F3   .2168 -.2168 .0010      .0062  .0062  .0498  .0019 -.0023  .0023
F4   .1646 -.1646 .4975      .0052  .0052  .0597  .0041 -.0043  .0043
F5   .8316 -.8316 .2449      .0186  .0186  .0294  .0073  .0021 -.0021
F6   .2161 -.2161 .2444      .0335  .0335  .0656  .0285  .0056 -.0056
F7     1/3    2/3 .4728       .001   .001  .0821  .0005      0      0
F8     1/3    2/3 .7828  .5  .0312  .0312  .0001  .0165      0      0
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Cs3.4 F39.4 Yb12
 
Aleonard S, Lambert B, Pannetier J, Gorius M, Roux M
 
Journal of Solid State Chemistry 58 (1985) 226-232
Etude par diffraction neutronique de la phase Cs4-x Yb12 F40-x
(0<= X <=1): Hypothese Structurale.
_cod_database_code 1008348
_database_code_amcsd 0016259
7.999 7.999 17.078 90 90 120 P6_3mc
atom     x      y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Yb1  .5116 -.5116 .0023      .0074  .0074  .0094  .0055  .0029 -.0029
Yb2  .5061 -.5061 .2528      .0071  .0071  .0036  .0030  .0006 -.0006
Cs1      0      0 .3711 .89  .0349  .0349  .0001  .0175      0      0
Cs2      0      0 .1314 .81  .0236  .0236  .0033  .0118      0      0
F1   .4983 -.4983 .3793      .0585  .0585  .0080  .0383  .0054 -.0054
F2   .5176 -.5176 .1247      .0574  .0574  .0045  .0271 -.0065  .0065
F3   .2131 -.2131 .0009      .0046  .0046  .0459 -.0020 -.0017  .0017
F4   .1645 -.1645 .4988      .0056  .0056  .0482  .0041 -.0051  .0051
F5   .8303 -.8303 .2449      .0129  .0129  .0547  .0033 -.0002  .0002
F6   .2220 -.2220 .2454      .0180  .0180  .0756  .0082  .0012 -.0012
F7     1/3    2/3 .4755      .0006  .0006  .1311  .0003      0      0
F8     1/3    2/3 .7842 .70  .0225  .0225  .0001  .0113      0      0
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Cs F10 Yb3
 
Aleonard S, Lambert B, Pannetier J, Gorius M, Roux M
 
Journal of Solid State Chemistry 58 (1985) 226-232
Etude par diffraction neutronique de la phase Cs4-x Yb12 F40-x
(0<= X <=1): Hypothese Structurale.
_cod_database_code 1008349
_database_code_amcsd 0016260
7.999 7.999 17.078 90 90 120 P6_3mc
atom     x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Yb1  .5117 -.5117 .0025  .0067  .0067  .0085  .0056  .0021 -.0021
Yb2  .5055 -.5055 .2523  .0070  .0070  .0034  .0026  .0005 -.0005
Cs1      0      0 .3668  .0418  .0418  .0066  .0209      0      0
Cs2      0      0 .1320  .0298  .0298  .0001  .0149      0      0
F1   .5006 -.5006 .3769  .0587  .0587  .0059  .0399  .0052 -.0052
F2   .5185 -.5185 .1257  .0558  .0558  .0042  .0285 -.0058  .0058
F3   .2133 -.2133 .0011  .0036  .0036  .0468 -.0034  .0008 -.0008
F4   .1645 -.1645 .4988  .0140  .0140  .0441  .0076 -.0098  .0098
F5   .8303 -.8303 .2449  .0068  .0068  .0498  .0019 -.0003  .0003
F6   .2214 -.2214 .2459  .0226  .0226  .0690  .0147  .0012 -.0012
F7     1/3    2/3 .4796  .0010  .0010  .0821  .0005      0      0
F8     1/3    2/3 .7858  .0312  .0312  .0001  .0156      0      0
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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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Ba Cu5 La4 O13.16
 
Michel C, Er Rakho L, Hervieu M, Pannetier J, Raveau B
 
Journal of Solid State Chemistry 68 (1987) 143-152
Ba La4 Cu5 O13+d, an oxygen-deficient perovskite built pu from corner-
sharing Cu O6 octahedra and Cu O5 pyramids
_cod_database_code 1001688
_database_code_amcsd 0013600
8.6475 8.6475 3.8594 90 90 90 P4/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     .5    .5 .5      .0088  .0088   .007      0      0      0
La1  .1262 .2789 .5
Cu1      0     0  0
Cu2  .4154 .1718  0
O1       0     0 .5      .0260  .0260  .0007      0      0      0
O2       0    .5  0 .06
O3   .2697 .3905  0
O4   .2267 .0650  0
O5   .4157 .1559 .5
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Ba Fe0.233 Mn0.767 O2.87
 
Caignaert V, Hervieu M, Domenges B, Nguyen N, Pannetier J, Raveau B
 
Journal of Solid State Chemistry 73 (1988) 107-117
BaMn1-xFexO3-d, and Oxygen-Deficient 6H' Oxide Electron
Microscopy, Powder Neutron Diffraction, and Mossbauer Study
_cod_database_code 1001348
_database_code_amcsd 0013610
5.687 5.687 14.167 90 90 120 P-6m2
atom    x    y    z occ
Ba1     0    0    0
Ba2   1/3  2/3   .5
Ba3   1/3  2/3 .178
Ba4   2/3  1/3 .342
Mn1     0    0 .243 .87
Fe1     0    0 .243 .13
Mn2     0    0 .417 .98
Fe2     0    0 .417 .02
Mn3   2/3  1/3 .113 .46
Fe3   2/3  1/3 .113 .54
O1   .848 .696   .5
O2   .523 .046    0 .74
O3   .836 .672 .166
O4   .152 .304 .329
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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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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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Ni O3 Pr
 
Lacorre P, Torrance J, Pannetier J, Nazzal A, Wang P, Huang T
 
Journal of Solid State Chemistry 91 (1991) 225-237
Synthesis, crystal structure and properties of metallic PrNiO3:
comparison with metallic NdNiO3 and semiconducting SmNiO3
_cod_database_code 1000301
_database_code_amcsd 0013704
5.4145 5.3753 7.6206 90 90 90 Pbnm
atom     x     y     z
Pr1  .9917 .0310   .25
Ni1     .5     0     0
O1   .0652 .4931   .25
O2   .7227 .2833 .0361
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Ni O3 Pr
 
Lacorre P, Torrance J, Pannetier J, Nazzal A, Wang P, Huang T
 
Journal of Solid State Chemistry 91 (1991) 225-237
Synthesis, crystal structure and properties of metallic PrNiO3:
comparison with metallic NdNiO3 and semiconducting SmNiO3
_cod_database_code 1000302
_database_code_amcsd 0013705
5.4154 5.3755 7.6192 90 90 90 Pbnm
atom     x     y     z
Pr1  .9959 .0293   .25
Ni1     .5     0     0
O1   .0739 .4948   .25
O2   .7251 .2829 .0337
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Nd Ni O3
 
Lacorre P, Torrance J, Pannetier J, Nazzal A, Wang P, Huang T
 
Journal of Solid State Chemistry 91 (1991) 225-237
Synthesis, crystal structure and properties of metallic PrNiO3:
comparison with metallic NdNiO3 and semiconducting SmNiO3
_cod_database_code 1000303
_database_code_amcsd 0013706
5.3888 5.3845 7.6127 90 90 90 Pbnm
atom     x     y     z
Nd1  .9935 .0359   .25
Ni1     .5     0     0
O1   .0743 .4930   .25
O2    .714 .2879 .0332
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Ni O3 Sm
 
Lacorre P, Torrance J, Pannetier J, Nazzal A, Wang P, Huang T
 
Journal of Solid State Chemistry 91 (1991) 225-237
Synthesis, crystal structure and properties of metallic PrNiO3:
comparison with metallic NdNiO3 and semiconducting SmNiO3
_cod_database_code 1000304
_database_code_amcsd 0013707
5.3283 5.4374 7.5675 90 90 90 Pbnm
atom     x     y     z
Sm1  .9894 .0514   .25
Ni1     .5     0     0
O1   .0951 .4813   .25
O2   .7119 .2890 .0426
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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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B Fe14 Ho2
 
Wolfers P, Miraglia S, Fruchart D, Hirosawa S, Sagawa M,
Bartolome J, Pannetier J
 
Journal of the Less-Common Metals 162 (1990) 237-249
Low temperature crystal and magnetic structures of Ho2Fe14B
_cod_database_code 1008455
_database_code_amcsd 0016359
8.7485 8.7485 11.9863 90 90 90 P4_2/mnm
atom     x      y      z
Ho1  .1432  .1432      0
Ho2  .7326 -.7326      0
Fe1      0     .5      0
Fe2  .7245  .0661  .3738
Fe3  .4632  .1415 .32550
Fe4  .1833  .1833  .2541
Fe5  .4028  .4028  .2998
Fe6      0      0  .3855
B1   .3741  .3741      0
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B Fe14 Ho2
 
Wolfers P, Miraglia S, Fruchart D, Hirosawa S, Sagawa M,
Bartolome J, Pannetier J
 
Journal of the Less-Common Metals 162 (1990) 237-249
Low temperature crystal and magnetic structures of Ho2 Fe14B
_cod_database_code 1008471
_database_code_amcsd 0016375
8.755 8.755 11.99 90 90 90 P4_2/mnm
atom     x     y     z occ
Ho1  .1431 .1431     0
Ho2   .731  .269     0
Fe1   .011  .505     0  .5
Fe2   .727 .0633 .3696
Fe3   .459  .147 .3254
Fe4   .185  .185  .257
Fe5   .399  .399  .302
Fe6      0     0 .3852
B1    .376  .376     0
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B Fe14 Ho2
 
Wolfers P, Miraglia S, Fruchart D, Hirosawa S, Sagawa M,
Bartolome J, Pannetier J
 
Journal of the Less-Common Metals 162 (1990) 237-249
Low temperature crystal and magnetic structures of Ho2 Fe14B
_cod_database_code 1008472
_database_code_amcsd 0016376
8.77 8.77 12.016 90 90 90 P4_2/mnm
atom      x      y     z occ
Ho1  .14290 .14290     0
Ho2   .7285  .2715     0
Fe1    .005   .503     0  .5
Fe2   .7245  .0719 .3712
Fe3   .4576  .1456 .3265
Fe4    .184   .184  .252
Fe5   .4032  .4032 .2991
Fe6       0      0 .3850
B1     .370   .370     0
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Ba Fe4 O11 Ti2
 
Obradors X, Collomb A, Pannetier J, Isalgue A, Tejada J, Joubert J
 
Materials Research Bulletin 18 (1983) 1543-1553
Crystal structure and cationic distribution of Ba Fe4 Ti2 O11
R-type hexagonal ferrite
_cod_database_code 1008210
_database_code_amcsd 0016146
5.843 5.843 13.608 90 90 120 P6_3/mmc
atom    x    y    z occ
Ba1   1/3  2/3  .25
Fe1   1/3  2/3 .778  .5
Fe2     0    0 .139 .55
Ti1     0    0 .139 .45
Fe3    .5    0    0 .63
Ti2    .5    0    0 .37
O1    1/3  2/3 .582
O2   .849 .698  .25
O3   .175 .350 .082
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Ge O8 Zr3
 
Ennaciri A, Michel D, Perez y Jorba M, Pannetier J
 
Materials Research Bulletin 19 (1984) 793-799
Neutron Diffraction Determination of the Structure of an Ordered
Scheelite - Type: Zr3 Ge O8
_cod_database_code 1001196
_database_code_amcsd 0014315
5.005 5.005 10.452 90 90 90 I-42m
atom     x     y     z
Zr1      0     0    .5
Zr2      0    .5   .25
Ge1      0     0     0
O1   .2004 .2004 .3410
O2   .2170 .2170 .0904
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YBa2(Cu.95Fe.05)3O7
 
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B
 
Physica C 153 (1988) 972-973
Crystallographic study of the tetragonal high-Tc superconductor
YBa2(Cu.95Fe.05)3O7
_cod_database_code 1001377
_database_code_amcsd 0015010
3.863 3.863 11.626 90 90 90 P4/mmm
atom  x  y     z occ
Y1   .5 .5    .5
Ba1  .5 .5 .1861
Cu1   0  0     0 .98
Cu2   0  0 .3574
O1    0 .5     0 .50
O2   .5  0 .3782
O3    0  0 .1573 .96
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Ba2 Cu2.98 O6.96 Y
 
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B
 
Physica C 153 (1988) 972-973
Crystallographic study of the tetragonal high-Tc superconductor
YBa2(Cu.95Fe.05)3O7
_cod_database_code 1001378
_database_code_amcsd 0015011
3.858 3.858 11.585 90 90 90 P4/mmm
atom  x  y     z  occ
Y1   .5 .5    .5
Ba1  .5 .5 .1853
Cu1   0  0     0 .978
Cu2   0  0 .3568
O1    0 .5     0  .50
O2   .5  0 .3779
O3    0  0 .1580  .98
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Ba2 Cu2.93 O7 Y
 
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B
 
Physica C 153 (1988) 972-973
Crystallographic study of the tetragonal high-Tc superconductor
YBa2(Cu.95Fe.05)3O7
_cod_database_code 1001379
_database_code_amcsd 0015012
3.862 3.862 11.673 90 90 90 P4/mmm
atom  x  y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y1   .5 .5    .5       .0057  .0057  .0081      0      0      0
Ba1  .5 .5 .1855       .0109  .0109  .0102      0      0      0
Cu1   0  0     0 .941  .0101  .0101  .0064      0      0      0
Cu2   0  0 .3565 .996  .0054  .0054  .0109      0      0      0
O1    0 .5     0 .484   .037   .013   .014      0      0      0
O2   .5  0 .3781       .0028   .009  .0135      0      0      0
O3    0  0 .1589       .0209  .0209  .0100      0      0      0
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Fe17 N2.92 Pr2
 
Isnard O, Miraglia S, Soubeyroux J, Fruchart D, Pannetier J
 
Physical Review B45 (1992) 2920-2926
Neutron powder diffraction study of Pr2Fe17 and Pr2Fe17N2.9
_cod_database_code 1008529
_database_code_amcsd 0016422
8.775 8.775 12.641 90 90 120 R-3m
atom     x     y     z  occ
Pr1      0     0 .3469
Fe1      0     0 .0954
Fe2     .5     0    .5
Fe3  .2826     0     0
Fe4  .5059 .4941 .1533
N1      .5     0     0 .973
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Fe17 N2.92 Pr2
 
Isnard O, Miraglia S, Soubeyroux J, Fruchart D, Pannetier J
 
Physical Review B45 (1992) 2920-2926
Neutron powder diffraction study of Pr2Fe17 and Pr2Fe17N2.9
_cod_database_code 1008530
_database_code_amcsd 0016423
8.771 8.771 12.629 90 90 120 R-3m
atom     x     y     z  occ
Pr1      0     0 .3431
Fe1      0     0 .0947
Fe2     .5     0    .5
Fe3  .2818     0     0
Fe4  .5064 .4936 .1532
N1      .5     0     0 .973
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Fe17 N2.92 Pr2
 
Isnard O, Miraglia S, Soubeyroux J, Fruchart D, Pannetier J
 
Physical Review B45 (1992) 2920-2926
Neutron powder diffraction study of Pr2Fe17 and Pr2Fe17N2.9
_cod_database_code 1008531
_database_code_amcsd 0016424
8.817 8.817 12.692 90 90 120 R-3m
atom     x     y     z  occ
Pr1      0     0 .3446
Fe1      0     0 .0948
Fe2     .5     0    .5
Fe3  .2827     0     0
Fe4  .5064 .4936 .1520
N1      .5     0     0 .973
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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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H Nb O3
 
Fourquet J, Renou M, de P, Theveneau H, Man P, Lucas O, Pannetier J
 
Solid State Ionics 9 (1983) 1011-1013
H Nb O3, structure and NMR study
_cod_database_code 1000189
_database_code_amcsd 0015505
7.645 7.645 7.645 90 90 90 Im3
atom   x    y    z
Nb1  .25  .25  .25
O1     0 .203 .303
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H Nb O3
 
Fourquet J, Renou M, De P, Theveneau H, Man P, Lucs O, Pannetier J
 
Solid State Ionics 9 (1983) 1011-1013
H Nb O3, structure and NMR study
_cod_database_code 1000190
_database_code_amcsd 0015506
7.645 7.645 7.645 90 90 90 Im3
atom   x    y    z   occ
Nb1  .25  .25  .25
O1     0 .189 .289
H1     0 .060 .304 .1667
H2     0 .196  .44 .1667
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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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Ba2 Cu2.79 Fe0.15 O6.92 Y
 
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B
 
Zeitschrift fur Physik B71 (1988) 43-52
Crystallographic study of tetragonal, superconducting
YBa2(Cu0.93Fe0.05)3O7
_cod_database_code 1001422
_database_code_amcsd 0015853
3.863 3.863 11.626 90 90 90 P4/mmm
atom  x  y     z occ
Y1   .5 .5    .5
Ba1  .5 .5 .1861
Cu1   0  0     0 .86
Fe1   0  0     0  .1
Cu2   0  0 .3574 .97
Fe2   0  0 .3574 .03
O1    0 .5     0 .50
O2   .5  0 .3782
O3    0  0 .1573 .96
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Ba2 Cu2.79 Fe0.15 O6.96 Y
 
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B
 
Zeitschrift fur Physik B71 (1988) 43-52
Crystallographic study of tetragonal, superconducting
YBa2(Cu0.93Fe0.05)3O7
_cod_database_code 1001423
_database_code_amcsd 0015854
3.858 3.858 11.585 90 90 90 P4/mmm
atom  x  y     z occ
Y1   .5 .5    .5
Ba1  .5 .5 .1853
Cu1   0  0     0 .86
Fe1   0  0     0  .1
Cu2   0  0 .3568 .97
Fe2   0  0 .3568 .03
O1    0 .5     0 .50
O2   .5  0 .3779
O3    0  0 .1580 .98
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Ba2 Cu2.79 Fe0.15 O6.96 Y
 
Roth G, Heger G, Renker B, Pannetier J, Caignaert V, Hervieu M, Raveau B
 
Zeitschrift fur Physik B71 (1988) 43-52
Crystallographic study of tetragonal, superconducting
YBa2(Cu0.93Fe0.05)3O7
_cod_database_code 1001424
_database_code_amcsd 0015855
3.862 3.862 11.673 90 90 90 P4/mmm
atom  x  y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y1   .5 .5    .5       .0057  .0057  .0081      0      0      0
Ba1  .5 .5 .1855       .0109  .0109  .0102      0      0      0
Cu1   0  0     0  .86  .0101  .0101  .0064      0      0      0
Fe1   0  0     0   .1  .0101  .0101  .0064      0      0      0
Cu2   0  0 .3565  .97  .0054  .0054  .0109      0      0      0
Fe2   0  0 .3565  .03  .0054  .0054  .0109      0      0      0
O1    0 .5     0 .484   .037   .013   .014      0      0      0
O2   .5  0 .3781       .0028   .009  .0135      0      0      0
O3    0  0 .1589       .0209  .0209  .0100      0      0      0
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