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【求助】氧化镥的cif文件 已有2人參與
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求助氧化镥的cif,希望是近期最新的版本 能夠提供參考文獻(xiàn)或者數(shù)據(jù)庫最好!感謝了! |
木蟲之王 (文學(xué)泰斗)
至尊山羊
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*data for ICSD #151762 Coll Code 151762 Rec Date 2006/10/01 Chem Name Lutetium Oxide Structured Lu2 O3 Sum Lu2 O3 ANX A2X3 D(calc) 9.52 Title Structure and stability of rare-earth and transition-metal oxides Author(s) Marsella, L.;Fiorentini, V. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2004), 69, 172103-1-172103-4 Unit Cell 10.355 10.355 10.355 90. 90. 90. Vol 1110.33 Z 16 Space Group I a -3 SG Number 206 Cryst Sys cubic Pearson cI80 Wyckoff e d b Red Cell I 8.967 8.967 8.967 109.471 109.471 109.471 555.163 Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500 Comments Generalized gradient approximation (GGA) calculation Structure calculated theoretically Structure type : Mn2O3 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 Lu 1 +3 8 b 0.250 0.250 0.250 1. 0 Lu 2 +3 24 d -0.0330 0. 0.250 1. 0 O 1 -2 48 e 0.3912 0.1521 0.3800 1. 0 *end for ICSD #151762 |
木蟲之王 (文學(xué)泰斗)
至尊山羊
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