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liuguangnankai金虫 (小有名气)
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[交流]
求助Na3AlH6的Cif文件
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| 有原子坐标就行，谢谢各位了 |
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liuguangnankai
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4楼2009-05-15 18:01:49
gyliu
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liuguangnankai(金币+2,VIP+0): 5-15 18:01
liuguangnankai(金币+2,VIP+0): 5-15 18:01
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*data for ICSD #99258 Coll Code 99258 Rec Date 2005/04/01 Mod Date 2007/08/01 Chem Name Trisodium Hexahydridoaluminate Structured Na3 (Al H6) Sum H6 Al1 Na3 ANX AB3X6 D(calc) 1.6 Title Electronic structure and Rietveld refinement parameters of Ti-doped sodium alanates Author(s) Ozolins, V.;Majzoub, E.H.;Udovic, T.J. Reference Journal of Alloys Compd. (2004), 375, 1-10 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 5.21 5.42 7.50 90 89.86 90 Vol 211.79 Z 2 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP20 Wyckoff e4 b a Red Cell P 5.21 5.42 7.5 89.999 90.139 90 211.786 Trans Red -1.000 0.000 0.000 / 0.000 -1.000 0.000 / 0.000 0.000 1.000 Comments Stable from 453 to 525 K, above cubic (2nd ref., Tomaszewski) The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-4076 Structure calculated theoretically Structure type : Na3AlF6 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 Al 1 +3 2 a 0. 0. 0. 1. 0 Na 1 +1 2 b 0. 0. 0.5 1. 0 Na 2 +1 4 e -0.0108 0.4496 0.2522 1. 0 H 1 -1 4 e 0.1030 0.0481 0.2196 1. 0 H 2 -1 4 e 0.2230 0.3305 0.5463 1. 0 H 3 -1 4 e 0.1605 0.2728 0.9367 1. 0 *end for ICSD #99258 |
2楼2009-05-14 10:31:20
gyliu
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paopaomeng(金币+1,VIP+0):谢谢交流 5-14 12:22
liuguangnankai(金币+1,VIP+0): 5-15 18:01
paopaomeng(金币+1,VIP+0):谢谢交流 5-15 22:00
paopaomeng(金币+1,VIP+0):谢谢交流 5-14 12:22
liuguangnankai(金币+1,VIP+0): 5-15 18:01
paopaomeng(金币+1,VIP+0):谢谢交流 5-15 22:00
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*data for ICSD #153681 Coll Code 153681 Rec Date 2007/04/01 Mod Date 2008/02/01 Chem Name Trisodium Hexahydridoaluminate - Gamma Structured Na3 (Al H6) Sum H6 Al1 Na3 ANX AB3X6 D(calc) 2.11 Title First-principles investigations of aluminum hydrides: M3 Al H6 (M = Na, K) Author(s) Vajeeston, P.;Ravindran, P.;Kjekshus, A.;Fjellvag, H. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2005), 71, 092103-1-092103-4 Unit Cell 4.8651 8.3188 15.8384 90. 90. 90. Vol 641.01 Z 8 Space Group P b c m SG Number 57 Cryst Sys orthorhombic Pearson oP80 Wyckoff e8 d3 c Red Cell P 4.865 8.318 15.838 90 90 90 641.008 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The alpha-phase transforms to the gamma-phase at 19.8 GPa (estimated) Pressure in MPa: 19800 Structure calculated theoretically 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 Na 1 +1 8 e -0.3037 -0.0901 0.6535 1. 0 Na 2 +1 8 e -0.1853 0.2507 0.8341 1. 0 Na 3 +1 8 e -0.2649 -0.0838 0.0515 1. 0 Al 1 +3 4 d 0.2616 0.0785 0.750 1. 0 Al 2 +3 4 c 0.2154 -0.250 0.5 1. 0 H 1 -1 4 d 0.1338 0.2658 0.750 1. 0 H 2 -1 4 d 0.3977 -0.1061 0.750 1. 0 H 3 -1 8 e 0.4712 0.1299 0.6732 1. 0 H 4 -1 8 e -0.0368 -0.1823 0.5620 1. 0 H 5 -1 8 e 0.4519 -0.1685 0.5621 1. 0 H 6 -1 8 e 0.0475 0.0254 0.6744 1. 0 H 7 -1 8 e 0.2215 -0.0817 0.4455 1. 0 *end for ICSD #153681 |
3楼2009-05-14 10:31:56