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landywong金虫 (小有名气)
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关于YAG晶体结构
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zbdfwq5777
木虫之王 (文学泰斗)
至尊山羊
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landywong(金币+5, 博学EPI+1): 2010-05-04 14:38:23
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*data for ICSD #41145 Coll Code 41145 Rec Date 1999/11/30 Mod Date 2007/04/01 Chem Name Triyttrium Pentaaluminium Oxide Structured Y3 Al5 O12 Sum Al5 O12 Y3 ANX A3B5X12 Min Name Unnamed_Garnet D(calc) 4.56 Title Photoinduced effects and real structure of crystals of yttrium aluminum garnet Author(s) Bagdasarov, Kh.S.;Bolotina, N.B.;Kalinin, V.I.;Karyagin, V.F.;Kuz'min, B.V.;Muradyan, L.A.;Ryadnov, S.N.;Uyukin, E.M.;Chernaya, T.S.;Fedorov, E.A.;Chudakov, V.S.;Simonov, V.I. Reference Kristallografiya (1991), 36, 715-728 Unit Cell 12.002(2) 12.002(2) 12.002(2) 90. 90. 90. Vol 1728.86 Z 8 Space Group I a -3 d SG Number 230 Cryst Sys cubic Pearson cI160 Wyckoff h d c a R Value .021 Red Cell I 10.394 10.394 10.394 109.471 109.471 109.471 864.432 Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500 Comments Wrong sign for y(O1) corrected Sample after annealing at 873 K Compound with mineral name: Unnamed_Garnet The structure has been assigned a PDF number (calculated powder diffraction data): 01-088-2048 The structure has been assigned a PDF number (experimental powder diffraction data): 33-40 Structure type : Al2Ca3Si3O12 X-ray diffraction from single crystal 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 Al 1 +3 16 a 0 0 0 1. 0 Al 2 +3 24 d 0.375 0 0.25 1. 0 Y 1 +3 24 c 0.125 0 0.25 1. 0 O 1 -2 96 h 0.4694(1) 0.0506(1) 0.3507(1) 1. 0 Lbl Type B11 B22 B33 B12 B13 B23 Al1 Al3+ 0.49(4) 0.67(2) 0.67(3) 0 0 0 Al2 Al3+ 0.57(2) 0.57(2) 0.57(2) -.02(3) -.02(3) -.02(3) Y1 Y3+ 0.42(1) 0.61(2) 0.61(1) 0 0 0 O1 O2- 0.69(5) 0.83(5) 0.66(5) 0.04(4) -.10(4) 0 *end for ICSD #41145 |
2楼2010-05-03 10:13:33
zbdfwq5777
木虫之王 (文学泰斗)
至尊山羊
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landywong(金币+5): 2010-05-04 14:38:30
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知道晶体结构，计算一下就行了。 cif文件： https://g.zhubajie.com/urllink.php?id=89714853oo1nynij9podqof |
3楼2010-05-03 10:14:36
