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求LaFeO3晶体的cif文件！！！！！
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求LaFeO3晶体的cif文件！！！！！请大神告知，不胜感激 @jackdeng @lich666 发自小木虫IOS客户端 |
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gyliu
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*data for ICSD #180178 Coll Code 180178 Rec Date 2011/08/01 Chem Name Lanthanum Ferrate Structured La (Fe O3) Sum Fe1 La1 O3 ANX ABX3 D(calc) 6.64 Title Microwave-assisted synthesis: a fast and efficient route to produce La M O3 (M = Al, Cr, Mn, Fe, Co) perovskite materials Author(s) Prado-Gonjal, J.;Arevalo-Lopez, A.M.;Moran, E. Reference Materials Research Bulletin (2011), 46, 222-230 Unit Cell 5.55623(4) 5.56304(4) 7.85346(6) 90. 90. 90. Vol 242.74 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b R Value 0.0353 Red Cell P 5.556 5.563 7.853 90 90 90 242.745 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Rietveld profile refinement applied Structure type : GdFeO3 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H La 1 +3 4 c 0.0193(8) 0.0281(2) 0.250 1. 0 Fe 1 +3 4 b 0 0.5 0 1. 0 O 1 -2 4 c 0.091(3) 0.488(2) 0.250 1. 0 O 2 -2 8 d -0.289(4) 0.290(4) 0.029(2) 1. 0 Std. Notes Transformation Method: Tidy REMARK Transformed from setting P b n m.--> P n m a TRANS b,c,a origin 0 1/2 1/2 Std. Cell 5.5630 7.8535 5.5562 90 90 90 Std. Vol. 242.74 Std. Z 4 Std. SG PNMA Std. Atom Atom # OX SITE x y z SOF La 1 +3 4 c .47190 .25 .01930 1. Fe 1 +3 4 a 0 0 0 1. O 1 -2 4 c .01200 .25 .09100 1. O 2 -2 8 d .29000 .52900 .21100 1. *end for ICSD #180178 |
2楼2021-07-08 16:33:46
gyliu
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*data for ICSD #29234 Coll Code 29234 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Lanthanum Ferrate(III) Structured La (Fe O3) Sum Fe1 La1 O3 ANX ABX3 D(calc) 6.66 Title Neutron-diffraction study of the magnetic properties of perovskite- like compounds La B O3 Author(s) Koehler, W.C.;Wollan, E.O. Reference Journal of Physics and Chemistry of Solids (1957), 2, 100-106 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 3.926 3.926 3.926 90. 90. 90. Vol 60.51 Z 1 Space Group P m -3 m SG Number 221 Cryst Sys cubic Pearson cP5 Wyckoff c b a Red Cell P 3.926 3.926 3.926 90 90 90 60.513 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stable above 1253 K (2nd ref., Tomaszewski), below Pbnm Neutron diffraction (powder) The structure has been assigned a PDF number (experimental powder diffraction data): 75-541 Standard deviation missing in cell constants Structure type : CaTiO3 No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H La 1 +3 1 a 0 0 0 1. 0 Fe 1 +2 1 b 0.5 0.5 0.5 0.05 0 Fe 2 +3 1 b 0.5 0.5 0.5 0.9 0 Fe 3 +4 1 b 0.5 0.5 0.5 0.05 0 O 1 -2 3 c 0.5 0.5 0 1. 0 Std. Notes Transformation Method: Tidy Std. Cell 3.926 3.926 3.926 90. 90. 90. Std. Vol. 60.51 Std. Z 1 Std. SG PM3-M Std. Atom Atom # OX SITE x y z SOF La 1 +3 1 a 0 0 0 1. Fe 1 +2 1 b 0.5 0.5 0.5 0.05 Fe 2 +3 1 b 0.5 0.5 0.5 0.9 Fe 3 +4 1 b 0.5 0.5 0.5 0.05 O 1 -2 3 c 0.5 0.5 0 1. *end for ICSD #29234 |
3楼2021-07-08 16:34:34