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依米_阳光金虫 (小有名气)
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[求助]
求助 ICSD数据库中LaCoO3晶体结构已有1人参与
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谁有ICSD数据库中LaCoO3晶体结构的cif格式数据呀 。要做计算，发现我们学校数据库的晶体结构切不出合适的晶面。急求！！！如果可以，邮箱2810555852@qq.com |
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ahehyh
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依米_阳光: 金币+50, ★★★很有帮助 2021-02-09 09:06:48
感谢参与，应助指数 +1
依米_阳光: 金币+50, ★★★很有帮助 2021-02-09 09:06:48
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*data for ICSD #164900 Coll Code 164900 Rec Date 2010/02/01 Chem Name Lanthanum Cobalt(III) Oxide Structured La (Co O3) Sum Co1 La1 O3 ANX ABX3 D(calc) 7.29 Title Crystal structure and methane oxidation on perovskite-type (La1-x Ndx) Co O3 synthesized using citric acid Author(s) Taguchi, H.;Matsuoka, S.;Kato, M.;Hirota, K. Reference Journal of Materials Science (2009), 44, 5732-5736 Unit Cell 5.3793(5) 5.3793(5) 5.3793(5) 60.77(1) 60.77(1) 60.77(1) Vol 111.98 Z 2 Space Group R -3 c R SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR10 Wyckoff e b a R Value 0.0072 Red Cell RR 5.379 5.379 5.379 60.77 60.77 60.77 111.98 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 Temperature in Kelvin: 293 Temperature factors available Structure type : NdAlO3 X-ray diffraction (powder) At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) La 1 +3 2 a 0.25 0.25 0.25 1. 0 0.49(2) Co 1 +3 2 b 0. 0. 0. 1. 0 0.18(3) O 1 -2 6 e -0.203(1) 0.703(1) 0.25 1. 0 0.70(8) Std. Notes Transformation Method: Tidy REMARK Transformed from rhombohedral cell.--> R -3 c TRANS a-b,b-c,a+b+c origin 0 0 1/2 cell volume changed: R3-CR(z=2) --> R3-CH(z=6) Std. Cell 5.4418 5.4418 13.0993 90 90 120 Std. Vol. 335.94 Std. Z 6 Std. SG R3-CH Std. Atom Atom # OX SITE x y z SOF La 1 +3 6 a 0 0 .25 1. Co 1 +3 6 b 0 0 0 1. O 1 -2 18 e .45300 0 .25 1. *end for ICSD #164900 |
2楼2021-02-07 14:14:13