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[交流]
求助晶体结构
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求助晶体结构 谁知道在哪里查晶体结构方面的数据库么?我现在也在用MS做晶体结构图,但是现在想找到γ-AL2O3的晶体结构数据,有谁能告诉我γ-AL2O3的ICSD数据么? 非常感谢! |
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gyliu
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*data for ICSD #95302 Coll Code 95302 Rec Date 2003/10/01 Chem Name Aluminium Oxide (2.67/4) - Gamma Structured (Al2 O3)1.333 Sum Al2.666 O3.999 ANX A21X32 Min Name Alumina D(calc) 3.68 Title Theoretical structure determination of gamma-(Al2 O3) Author(s) Gutierrez, G.;Taga, A.;Johansson, B. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2001), 65, 0121011-0121014 Unit Cell 7.887 7.887 7.887 90 90 90 Vol 490.61 Z 8 Space Group F d -3 m Z SG Number 227 Cryst Sys cubic Pearson cF53 Wyckoff e d a Red Cell F 5.576 5.576 5.576 60 60 60 122.652 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Compound with mineral name: Alumina Modulated structure Structure calculated theoretically Structure type : defect-spinel 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 8 a 0.125 0.125 0.125 1. 0 Al 2 +3 16 d 0.5 0.5 0.5 0.8333 0 O 1 -2 32 e 0.255 0.255 0.255 1. 0 *end for ICSD #95302 |
3楼2007-11-06 11:31:11
gyliu
铁杆木虫 (职业作家)
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★ ★ ★
seasedoctor(金币+3,VIP+0):谢谢了。
seasedoctor(金币+3,VIP+0):谢谢了。
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*data for ICSD #99836 Coll Code 99836 Rec Date 2005/04/01 Chem Name Aluminium Oxide (2.667/4) - Gamma Structured (Al2 O3)1.333 Sum Al2.666 O3.999 ANX A11X16 Min Name Alumina gamma D(calc) 3.59 Title Tetragonal structure model for boehmite-derived gamma-alumina Author(s) Paglia, G.; Buckley, C.E.; Rohl, A.L.; Hunter, B.A.; Hart, R.D.; Hanna, J.V.; Byrne, L.T. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (2003), 68, 144110-1-144110-11 Unit Cell 5.652(1) 5.652(1) 7.871(5) 90 90 90 Vol 251.44 Z 4 Space Group I 41/a m d Z SG Number 141 Cryst Sys tetragonal Pearson tI27 Wyckoff h d c a R Value .0099 Red Cell I 5.608 5.608 5.608 90.882 119.491 119.491 125.72 Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Compound with mineral name: Alumina gamma Atom # OX SITE x y z SOF H ITF(B) O 1 -2 16 h 0. 0.0076(30) 0.2516(40) 1. 0 1.4(3) Al 1 +3 4 a 0. 0.750 0.125 0.78(2) 0 2.2(3) Al 2 +3 8 c 0. 0. 0. 0.36(1) 0 2.3(3) Al 3 +3 8 d 0. 0. 0.5 0.58(1) 0 2.3(3) *end for ICSD #99836 |
2楼2007-11-06 11:30:17
gyliu
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*data for ICSD #30267 Coll Code 30267 Rec Date 1980/01/01 Chem Name Aluminium Oxide - Gamma Structured (Al2 O3)1.333 Sum Al2.666 O3.999 ANX A3X4 D(calc) 3.66 Title The Structure of the electrolytical Oxide Layer on Aluminium Author(s) Verwey, E.J.W. Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1935), 91, 317-320 Unit Cell 3.95 3.95 3.95 90. 90. 90. Vol 61.63 Z 1 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF7 Wyckoff c b a Red Cell F 2.793 2.793 2.793 60 60 60 15.407 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H O 1 -2 4 a 0 0 0 1. 0 Al 1 +3 4 b 0.5 0.5 0.5 0.4665 0 Al 2 +3 8 c 0.25 0.25 0.25 0.0999 0 *end for ICSD #30267 |
4楼2007-11-06 11:31:56
gyliu
铁杆木虫 (职业作家)
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*data for ICSD #66559 Coll Code 66559 Rec Date 1994/01/19 Chem Name Aluminium Oxide (2.1/3.2) - Gamma Structured Al2.144 O3.2 Sum Al2.144 O3.2 ANX A21X32 D(calc) 3.66 Title Structures and transformation mechanisms of the eta, gamma and theta transition aluminas Author(s) Zhou, R.-S.;Snyder, R.L. Reference Acta Crystallographica B (39,1983-) (1991), 47, 617-630 Unit Cell 7.911(2) 7.911(2) 7.911(2) 90. 90. 90. Vol 495.1 Z 10 Space Group F d -3 m Z SG Number 227 Cryst Sys cubic Pearson cF53 Wyckoff e2 d a R Value .076 Red Cell F 5.593 5.593 5.593 60 60 60 123.775 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Neutron diffraction (powder) Rietveld profile refinement applied Deviation of the charge sum from zero tolerable. Atom # OX SITE x y z SOF H ITF(B) O 1 -2 32 e 0.2547(5) 0.2547(5) 0.2547(5) 1. 0 1. Al 1 +3 16 d 0.5 0.5 0.5 0.58(1) 0 0.5 Al 2 +3 8 a 0.125 0.125 0.125 0.84(2) 0 0.5 Al 3 +3 32 e 0.0272(24) 0.0272(24) 0.0272(24) 0.17(2) 0 0.5 *end for ICSD #66559 |
5楼2007-11-06 11:32:41
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