|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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)
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View JMOL 3-D Structure
|
| |
|
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)
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View JMOL 3-D Structure
|
| |
|
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)
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View JMOL 3-D Structure
|
| |
|
Fe4 Li4.66 O16 Sb2 Sn1.32 |
| |
Lacorre P, Hervieu M, Choisnet J, Raveau B |
| |
Journal of Solid State Chemistry 51 (1984) 44-52 |
|
Oxydes M3 O4 a empilement hexagonal double type D.H.LiFeSnO4 |
|
(M = Li,Fe,Sb,Sn): Transitions reversibles ramsdellite - D.H.LiFeSnO4 |
|
_cod_database_code 1000196 |
|
_database_code_amcsd 0013519 |
|
5.950 5.950 9.701 90 90 120 P6_3mc |
|
atom x y z occ |
|
Sb1 1/3 2/3 .4999 .5723 |
|
Sn1 1/3 2/3 .4999 .3777 |
|
Fe1 1/3 2/3 .4999 .05 |
|
Fe2 .1692 -.1692 .2216 .53 |
|
Sb2 .1692 -.1692 .2216 .1446 |
|
Sn2 .1692 -.1692 .2216 .0954 |
|
Li1 .1692 -.1692 .2216 .23 |
|
Li2 1/3 2/3 -.075 .64 |
|
Fe3 1/3 2/3 -.075 .36 |
|
Li3 0 0 .510 |
|
O1 0 0 .3146 |
|
O2 1/3 2/3 .1216 |
|
O3 .4784 -.4784 .3609 |
|
O4 .1607 -.1607 .6077 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe2 Li2.33 O8 Sb Sn0.66 |
| |
Lacorre P, Hervieu M, Choisnet J, Raveau B |
| |
Journal of Solid State Chemistry 51 (1984) 44-52 |
|
Oxydes M3 O4 a empilement hexagonal double type D.H.LiFeSnO4 |
|
(M = Li,Fe,Sb,Sn): Transitions reversibles ramsdellite - D.H.LiFeSnO4 |
|
_cod_database_code 1000197 |
|
_database_code_amcsd 0013520 |
|
3.031 5.045 9.798 90 90 90 Pmcn |
|
atom x y z occ |
|
Li1 .25 .925 .425 .25 |
|
Li2 .25 .91 .55 .25 |
|
Li3 .25 .974 .1396 .0833 |
|
Fe1 .25 .974 .1396 .5 |
|
Sb1 .25 .974 .1396 .25 |
|
Sn1 .25 .974 .1396 .1667 |
|
O1 .25 .725 .270 |
|
O2 .25 .219 -.043 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
YBaCuFeO5 |
| |
Er Rakho L, Michel C, Lacorre P, Raveau B |
| |
Journal of Solid State Chemistry 73 (1988) 531-535 |
|
YBaCuFeO5+d: A Novel Oxygen-Deficient Perovskite with a Layer Structure |
|
_cod_database_code 1000233 |
|
_database_code_amcsd 0013616 |
|
3.867 3.867 7.656 90 90 90 P4mm |
|
atom x y z occ |
|
Ba1 0 0 .0226 |
|
Y1 0 0 .5112 |
|
Cu1 .5 .5 .2738 .62 |
|
Fe1 .5 .5 .2738 .38 |
|
Cu2 .5 .5 .7387 .38 |
|
Fe2 .5 .5 .7387 .62 |
|
O1 .5 .5 .0149 |
|
O2 .5 0 .3331 |
|
O3 .5 0 .7028 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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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View JMOL 3-D Structure
|
| |
|
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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View JMOL 3-D Structure
|
| |
|
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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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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
|
| |
|
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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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nb2 O7 Tl2 |
| |
Fourquet J, Duroy H, Lacorre P |
| |
Journal of Solid State Chemistry 114 (1995) 575-584 |
|
Tl2 Nb2 O6+x (0 |
|
_cod_database_code 1000387 |
|
_database_code_amcsd 0013839 |
|
10.6220 10.6220 10.6220 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ |
|
Tl1 .5 .5 .5 .5 |
|
Tl2 .5 .5 .5 .5 |
|
Nb1 0 0 0 |
|
O1 .2925 .125 .125 |
|
O2 .375 .375 .375 |
|
|
| Download AMC data (View Text File)
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|
| |
|
La7 Mo7 O30 |
| |
Goutenoire F, Retoux R, Suard E, Lacorre P |
| |
Journal of Solid State Chemistry 142 (1999) 228-235 |
|
Ab initio determination of the novel perovskite-related structure of |
|
La7 Mo7 O30 from powder diffraction |
|
_cod_database_code 1000500 |
|
_database_code_amcsd 0013956 |
|
17.0051 17.0051 6.8607 90 90 120 R-3 |
|
atom x y z |
|
La1 0 0 0 |
|
Mo1 0 0 .5 |
|
La2 .7803 -.00176 .3345 |
|
Mo2 .1992 .0118 .1666 |
|
O1 .2423 .0989 .3573 |
|
O2 .2931 .0454 -.0006 |
|
O3 .1719 .1153 .0404 |
|
O4 .2060 -.0716 .3094 |
|
O5 .0344 .1043 .3205 |
|
|
| Download AMC data (View Text File)
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|
| |
|
La7 Mo7 O30 |
| |
Goutenoire F, Retoux R, Suard E, Lacorre P |
| |
Journal of Solid State Chemistry 142 (1999) 228-235 |
|
Ab initio determination of the novel perovskite-related structure of |
|
La7 Mo7 O30 from powder diffraction |
|
_cod_database_code 1000501 |
|
_database_code_amcsd 0013957 |
|
17.00639 17.00639 6.8613 90 90 120 R-3 |
|
atom x y z |
|
La1 0 0 0 |
|
Mo1 0 0 .5 |
|
La2 .7800 -.0167 .3342 |
|
Mo2 .2001 .0131 .1660 |
|
O1 .248 .089 .343 |
|
O2 .293 .039 -.003 |
|
O3 .182 .124 .014 |
|
O4 .204 -.075 .319 |
|
O5 .036 .104 .319 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li3FeSb2O8 |
| |
Lacorre P, Hervieu M, Raveau B |
| |
Materials Research Bulletin 19 (1984) 693-699 |
|
Existence de la Structure Triramsdellite: Li3FeSb2O8 |
|
_cod_database_code 1000180 |
|
_database_code_amcsd 0014314 |
|
9.017 5.013 9.841 90 90 90 Pmcn |
|
atom x y z occ |
|
Li1 .25 .36 .09 .5 |
|
Li2 .10 .57 .08 .5 |
|
Li3 .25 -.067 .858 .75 |
|
Fe1 .25 -.067 .858 .25 |
|
Fe2 .0829 -.033 .1371 .25 |
|
Sb1 .0829 -.033 .1371 .75 |
|
O1 .25 .210 .260 |
|
O2 .25 .739 .069 |
|
O3 .056 .709 .276 |
|
O4 .103 .200 -.042 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ni O3 Pr |
| |
Huang T, Parrish W, Toraya H, Lacorre P, Torrance J |
| |
Materials Research Bulletin 25 (1990) 1091-1098 |
|
High temperature crystal structures of orthorhombic and rhombohedral |
|
PrNiO3 |
|
_cod_database_code 1000290 |
|
_database_code_amcsd 0014348 |
|
5.4146 5.3757 7.6199 90 90 90 Pbnm |
|
atom x y z |
|
Pr1 .9957 .0291 .25 |
|
Ni1 .5 0 0 |
|
O1 .0680 .4926 .25 |
|
O2 .7175 .2844 .0351 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ni O3 Pr |
| |
Huang T, Parrish W, Toraya H, Lacorre P, Torrance J |
| |
Materials Research Bulletin 25 (1990) 1091-1098 |
|
High temperature crystal structures of orthorhombic and rhombohedral |
|
PrNiO3 |
|
_cod_database_code 1000291 |
|
_database_code_amcsd 0014349 |
|
5.4294 5.3849 7.6362 90 90 90 Pbnm |
|
atom x y z |
|
Pr1 .9957 .0261 .25 |
|
Ni1 .5 0 0 |
|
O1 .0581 .4964 .25 |
|
O2 .7198 .2792 .0397 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ni O3 Pr |
| |
Huang T, Parrish W, Toraya H, Lacorre P, Torrance J |
| |
Materials Research Bulletin 25 (1990) 1091-1098 |
|
High temperature crystal structures of orthorhombic and rhombohedral |
|
PrNiO3 |
|
_cod_database_code 1000292 |
|
_database_code_amcsd 0014350 |
|
5.4456 5.3952 7.6520 90 90 90 Pbnm |
|
atom x y z |
|
Pr1 .9964 .0228 .25 |
|
Ni1 .5 0 0 |
|
O1 .0502 .4923 .25 |
|
O2 .7175 .2742 .0409 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni O3 Pr |
| |
Huang T, Parrish W, Toraya H, Lacorre P, Torrance J |
| |
Materials Research Bulletin 25 (1990) 1091-1098 |
|
High temperature crystal structures of orthorhombic and rhombohedral |
|
PrNiO3 |
|
_cod_database_code 1000293 |
|
_database_code_amcsd 0014351 |
|
5.4577 5.4577 13.1058 90 90 120 R-3c |
|
atom x y z |
|
Pr1 0 0 .25 |
|
Ni1 0 0 0 |
|
O1 .4446 0 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni O3 Pr |
| |
Huang T, Parrish W, Toraya H, Lacorre P, Torrance J |
| |
Materials Research Bulletin 25 (1990) 1091-1098 |
|
High temperature crystal structures of orthorhombic and rhombohedral |
|
PrNiO3 |
|
_cod_database_code 1000294 |
|
_database_code_amcsd 0014352 |
|
5.4614 5.4614 13.1319 90 90 120 R-3c |
|
atom x y z |
|
Pr1 0 0 .25 |
|
Ni1 0 0 0 |
|
O1 .4442 0 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000307 |
|
_database_code_amcsd 0015260 |
|
5.4535 5.4535 13.1010 90 90 120 R-3c |
|
atom x y z |
|
La1 0 0 .25 |
|
Ni1 0 0 0 |
|
O1 .5468 0 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000308 |
|
_database_code_amcsd 0015261 |
|
5.4535 5.4535 13.1014 90 90 120 R-3c |
|
atom x y z |
|
La1 0 0 .25 |
|
Ni1 0 0 0 |
|
O1 .5468 0 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000309 |
|
_database_code_amcsd 0015262 |
|
5.4536 5.4536 13.1062 90 90 120 R-3c |
|
atom x y z |
|
La1 0 0 .25 |
|
Ni1 0 0 0 |
|
O1 .5467 0 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000310 |
|
_database_code_amcsd 0015263 |
|
5.4573 5.4573 13.1462 90 90 120 R-3c |
|
atom x y z |
|
La1 0 0 .25 |
|
Ni1 0 0 0 |
|
O1 .5456 0 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nd Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000315 |
|
_database_code_amcsd 0015264 |
|
5.3824 5.3861 7.6066 90 90 90 Pbnm |
|
atom x y z |
|
Nd1 .994 .0384 .25 |
|
Ni1 .5 0 0 |
|
O1 .0731 .4919 .25 |
|
O2 .7116 .2866 .0387 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nd Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000316 |
|
_database_code_amcsd 0015265 |
|
5.3836 5.3863 7.6078 90 90 90 Pbnm |
|
atom x y z |
|
Nd1 .9932 .0374 .25 |
|
Ni1 .5 0 0 |
|
O1 .0711 .4917 .25 |
|
O2 .7139 .2877 .0390 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nd Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000317 |
|
_database_code_amcsd 0015266 |
|
5.3879 5.3797 7.6058 90 90 90 Pbnm |
|
atom x y z |
|
Nd1 .9972 .0360 .25 |
|
Ni1 .5 0 0 |
|
O1 .0710 .4903 .25 |
|
O2 .7120 .285 .0366 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nd Ni O3 |
| |
Garcia-Munoz J, Rodriguez-Carvajal, Lacorre P, Torrance J |
| |
Physical Review B - Condensed Matter 46 (1992) 4414-4425 |
|
Neutron-diffraction study of RNiO3 (R= La, Pr, Nd, Sm): |
|
Electronically induced structural changes across the metal-insulator |
|
transition |
|
_cod_database_code 1000318 |
|
_database_code_amcsd 0015267 |
|
5.3891 5.3816 7.6101 90 90 90 Pbnm |
|
atom x y z |
|
Nd1 .9941 .0343 .25 |
|
Ni1 .5 0 0 |
|
O1 .070 .4921 .25 |
|
O2 .7150 .2842 .0378 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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