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[求助]
化合物晶體結(jié)構(gòu)
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請(qǐng)問: 在B-Cr二元體系的金屬間化合物中,有Cr2B,Cr3B4,Cr5B3,CrB,CrB2,CrB4 。這些化合物的結(jié)構(gòu)信息中的Wyckhoff position ; Symmetry ;atom ;X;Y;Z;到哪里能夠查到。謝謝。 |
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都是無機(jī)物,ICSD數(shù)據(jù)庫(kù)應(yīng)該能查到,用Findit軟件查到一下吧。 比如Cr2B,查到結(jié)果為: *data for ICSD #76127 Coll Code 76127 Rec Date 2000/12/16 Mod Date 2007/08/01 Chem Name Chromium Bromide (2/1) Structured Cr2 B Sum B1 Cr2 ANX NO2 D(calc) 6.57 Title Etude des borures de chrome. Author(s) Bertaut, E.F.;Blum, P. Reference Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) (1953), 236, 1055-1056 Unit Cell 5.185 5.185 4.316 90. 90. 90. Vol 116.03 Z 4 Space Group I 4/m c m SG Number 140 Cryst Sys tetragonal Pearson tI12 Wyckoff h a Red Cell I 4.254 4.254 4.254 104.910 104.910 119.038 58.016 Trans Red -0.500 0.500 0.500 / 0.500 -0.500 0.500 / 0.500 0.500 -0.500 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-4876 The structure has been assigned a PDF number (experimental powder diffraction data): 38-1399 Structure type : Al2Cu 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 Cr 1 +0 8 h 0.167 0.667 0 1. 0 B 1 +0 4 a 0 0 0.25 1. 0 *end for ICSD #76127 至于軟件,F(xiàn)indit2009小木蟲上就有的。 |

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