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[求助]
急求金属钯密堆积的cif文件已有1人参与
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| 小弟现在急需文章TOC，作图过程中需要画出金属钯密堆积的晶体颗粒，但自己以前没做过晶体，希望各位大侠多多帮忙，非常感谢 |
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【求助】Platon算出Pi-Pi堆积作用写入cif的格式
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【答案】应助回帖
感谢参与，应助指数 +1
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查了一下，都是FM3M的晶型。 这个是比较新的。 *data for ICSD #41517 Coll Code 41517 Rec Date 1999/11/30 Mod Date 2006/04/01 Chem Name Palladium Structured Pd Sum Pd1 ANX N Min Name Palladium D(calc) 11.91 Title Theory of bonding in transition-metal carbides and nitrides Author(s) Haglund, J.;Fernandez Guillermet, F.;Grimvall, G.;Korling, M. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1993), 48, 11685-11691 Unit Cell 3.9 3.9 3.9 90. 90. 90. Vol 59.32 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF4 Wyckoff a Red Cell F 2.757 2.757 2.757 60 60 60 14.83 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Ab initio calculation, a at RT = 3.8908, D=12.02, cf. 64914 M.p. 1825 K Compound with mineral name: Palladium The structure has been assigned a PDF number (calculated powder diffraction data): 01-088-2335 The structure has been assigned a PDF number (experimental powder diffraction data): 46-1043 Structure calculated theoretically Structure type : Cu X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Pd 1 +0 4 a 0 0 0 1. 0 *end for ICSD #41517 |
2楼2014-05-15 14:33:17