|
Romarchite |
 |
Pannetier J, Denes G |
 |
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
KAlF4 |
| |
Mouet J, Pannetier J, Fourquet J |
|
Acta Crystallographica B37 (1981) 32-34 |
|
The Room-Temperature Structure of Potassium Tetrafluoroaluminate |
|
_cod_database_code 1000166 |
|
_database_code_amcsd 0009729 |
|
5.043 5.043 6.164 90 90 90 P4/mbm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0192 .0192 .0407 .0004 0 0 |
|
Al 0 0 0 .0059 .0059 .0137 0 0 0 |
|
F1 .2989 -.2011 0 .0076 .0076 .0550 .0018 0 0 |
|
F2 0 0 .2842 .0347 .0347 .0123 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
MnFeF5(H2O)2 |
| |
Laligant Y, Pannetier J, Leblanc M, Labbe P, Heger G, Ferey G |
 |
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Kieserite |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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| |
|
B Fe14 Ho2 |
| |
Wolfers P, Miraglia S, Fruchart D, Hirosawa S, Sagawa M, |
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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 |
|
|
| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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