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fansw1129铁杆木虫 (著名写手)
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[求助]
求 Sc和Si形成的二元化合物的cif文件
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求Sc分别和Si、Ge、Sn形成的二元化合物的cif文件 ScSi 的ISCD 号是：52017 ScGe的ISCD 号是：52018 谢谢！ [ Last edited by fansw1129 on 2012-8-6 at 08:50 ] |
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fansw1129
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4楼2012-08-06 15:41:53
bible2
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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
fansw1129: 金币+10, ★有帮助, 其中的Sc和Si是我要的，谢谢 2012-08-06 11:32:41
感谢参与，应助指数 +1
fansw1129: 金币+10, ★有帮助, 其中的Sc和Si是我要的，谢谢 2012-08-06 11:32:41
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*data for ICSD #42946 Coll Code 42946 Rec Date 2000/07/15 Chem Name Scandium Silicide (1/1) Structured Sc Si Sum Sc1 Si1 ANX NO D(calc) 3.36 Title AB compounds with Sc, Y and rare earth metals. I. Scandium and yttrium compounds with Cr B and CsCl structure Author(s) Schob, O.;Parthe, E. Reference Acta Crystallographica (1,1948-23,1967) (1965), 19, 214-224 Naturwissenschaften (1965), 52, 155-155 Unit Cell 3.988(2) 9.882(5) 3.659(2) 90. 90. 90. Vol 144.2 Z 4 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS8 Wyckoff c2 R Value .075 Red Cell C 3.659 3.988 5.328 111.977 90 89.999 72.1 Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / -0.500 -0.500 0.000 Comments Cr B type Cell of Zr Si: 3.762, 9.912, 3.754 The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-2302 The structure has been assigned a PDF number (experimental powder diffraction data): 18-1161 Structure type : AlTh X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Sc 1 +0 4 c 0 0.140(1) 0.25 1. 0 Si 1 +0 4 c 0 0.419(1) 0.25 1. 0 *end for ICSD #42946 --------------------------------------------- *data for ICSD #53910 Coll Code 53910 Rec Date 2003/04/01 Mod Date 2009/02/01 Chem Name Germanium Silicide (1/1) Structured Ge Si Sum Ge1 Si1 ANX N D(calc) 3.94 Title Lattice parameter and density in germanium-silicon alloys Author(s) Dismukes, J.P.;Ekstrom, L.;Paff, R.J. Reference Journal of Physical Chemistry (1964), 68, 3021-3027 Unit Cell 5.5373(5) 5.5373(5) 5.5373(5) 90. 90. 90. Vol 169.78 Z 4 Space Group F d -3 m S SG Number 227 Cryst Sys cubic Pearson cF8 Wyckoff a Red Cell F 3.915 3.915 3.915 60 60 60 42.446 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-4733 Structure type : C(cF8) X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ge 1 +0 8 a 0 0 0 0.5 0 Si 1 +0 8 a 0 0 0 0.5 0 *end for ICSD #53910 |
2楼2012-08-06 10:48:33
bible2
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*data for ICSD #42947 Coll Code 42947 Rec Date 2000/07/15 Chem Name Scandium Germanide (1/1) Structured Sc Ge Sum Ge1 Sc1 ANX NO D(calc) 5.15 Title AB compounds with Sc, Y and rare earth metals. I. Scandium and yttrium compounds with Cr B and CsCl structure Author(s) Schob, O.;Parthe, E. Reference Acta Crystallographica (1,1948-23,1967) (1965), 19, 214-224 Naturwissenschaften (1965), 52, 155-155 Unit Cell 4.007(4) 10.06(1) 3.762(4) 90. 90. 90. Vol 151.65 Z 4 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS8 Wyckoff c2 R Value .075 Red Cell C 3.762 4.007 5.414 111.717 90 89.999 75.824 Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / -0.500 -0.500 0.000 Comments Cr B type The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-2303 Structure type : AlTh X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Sc 1 +0 4 c 0 0.138(2) 0.25 1. 0 Ge 1 +0 4 c 0 0.417(2) 0.25 1. 0 *end for ICSD #42947 ---------------- *data for ICSD #53905 Coll Code 53905 Rec Date 2003/04/01 Chem Name Scandium Germanide (5/3) Structured Sc5 Ge3 Sum Ge3 Sc5 ANX N3O5 D(calc) 4.58 Title The crystal structures of Sc5 Si3, Sc5 Ge3, La5 Ge3, and Ce5 Ge3 Author(s) Arbuckle, J.;Parthe, E. Reference Acta Crystallographica (1,1948-23,1967) (1962), 15, 1205-1207 Unit Cell 7.939 7.939 5.883 90. 90. 120. Vol 321.12 Z 2 Space Group P 63/m c m SG Number 193 Cryst Sys hexagonal Pearson hP16 Wyckoff g2 d Red Cell P 5.883 7.939 7.939 120 90 90 321.115 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments The structure has been assigned a PDF number (experimental powder diffraction data): 15-187 Structure type : Mn5Si3 X-ray diffraction (powder) Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Sc 1 +0 4 d 0.3333 0.6667 0 1. 0 Sc 2 +0 6 g 0.25 0 0.25 1. 0 Ge 1 +0 6 g 0.61 0 0.25 1. 0 *end for ICSD #53905 -------------- *data for ICSD #76342 Coll Code 76342 Rec Date 2000/12/16 Mod Date 2008/08/01 Chem Name Scandium Germanium (1/2) Structured Sc Ge2 Sum Ge2 Sc1 ANX NO2 D(calc) 5.76 Title Digermanide des Scandiums und Yttriums Author(s) Schob, O.;Parthe, E. Reference Monatshefte fuer Chemie (-108,1977) (1964), 95, 1466-1472 Unit Cell 3.888 14.873 3.793 90. 90. 90. Vol 219.33 Z 4 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS12 Wyckoff c3 Red Cell C 3.793 3.888 7.686 104.650 90 89.999 109.667 Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / -0.500 -0.500 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-5085 The structure has been assigned a PDF number (experimental powder diffraction data): 18-564 Structure type : ZrSi2 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 Sc 1 +0 4 c 0 0.103 0.25 1. 0 Ge 1 +0 4 c 0 0.435 0.25 1. 0 Ge 2 +0 4 c 0 0.75 0.25 1. 0 *end for ICSD #76342 ------------- *data for ICSD #106965 Coll Code 106965 Rec Date 2005/10/01 Chem Name Scandium Tin (1/2) Structured Sc Sn2 Sum Sc1 Sn2 ANX NO2 D(calc) 6.72 Title The phase diagrams of the Sc-Sn and Sc-Pb systems Author(s) Palenzona, A.;Manfrinetti, P. Reference Journal of Alloys Compd. (1995), 220, 157-160 Unit Cell 4.238 4.238 31.073 90. 90. 90. Vol 558.09 Z 8 Space Group I 41/a m d Z SG Number 141 Cryst Sys tetragonal Pearson tI24 Wyckoff e2 b a R Value .064 Red Cell I 4.238 4.238 15.822 97.696 97.696 89.999 279.046 Trans Red 1.000 0.000 0.000 / 0.000 -1.000 0.000 / -0.500 0.500 -0.500 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-9100 Structure type : ScSn2 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Sc 1 +0 8 e 0 0.25 0.2016 1. 0 Sn 1 +0 8 e 0 0.25 0.0332 1. 0 Sn 2 +0 4 b 0 0.25 0.375 1. 0 Sn 3 +0 4 a 0 0.75 0.125 1. 0 *end for ICSD #106965 ------------------- *data for ICSD #402546 Coll Code 402546 Rec Date 2003/10/01 Chem Name Scandium Stannide (5/3) Structured Sc5 Sn3 Sum Sc5 Sn3 ANX N3O5 D(calc) 5.27 Title Refinement of the crystal structure of pentascandium tristannide, Sc5Sn3 Author(s) Derkach, V.O.;Kotur, B.Y.;Cerny, R.;Pacheco, J.V.;Yvon, K. Reference Zeitschrift fuer Kristallographie - New Crystal Structures (1997), 212(2), 290-290 Unit Cell 8.3498(13) 8.3498(13) 6.0551(16) 90. 90. 120. Vol 365.6 Z 2 Space Group P 63/m c m SG Number 193 Cryst Sys hexagonal Pearson hP16 Wyckoff g2 d R Value .047 Red Cell P 6.055 8.349 8.349 120 90 90 365.598 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-2615 Structure type : Mn5Si3 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Sn 1 +0 6 g 0.60493(14) 0 0.25 1. 0 Sc 1 +0 6 g 0.2376(4) 0 0.25 1. 0 Sc 2 +0 4 d 0.33333 0.66667 0 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Sn1 Sn0+ 0.0080(5) 0.0072(6) 0.0166(7) 0.0036(3) 0 0 Sc1 Sc0+ 0.0043(9) 0.0034(13) 0.0092(14) 0.0017(7) 0 0 Sc2 Sc0+ 0.0091(10) 0.0091(10) 0.0067(16) 0.0045(5) 0 0 *end for ICSD #402546 |
3楼2012-08-06 13:35:31
fansw1129
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5楼2012-08-07 04:55:48
