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wuhen997木蟲 (小有名氣)
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[求助]
求Bi2Sr2CoO6+x(0.4~x~0.5)晶體結構
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| 別人合成的Bi2Sr2CoO6+x(0.4~x~0.5),我做其他的測試,我想解析樣品的晶體結構,想知道它的原子坐標、晶格常數(shù)和空間群,哪位大俠幫我解一下啊,必有重謝啊。xrd放在附件里了。 |
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| 文件不能保存在漢語目錄下,不然不可以導入MS. |
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*data for ICSD #65905 Coll Code 65905 Rec Date 1990/12/27 Chem Name Bismuth Strontium Cobalt Oxide (8/8/4/25) Structured Bi8 Sr8 Co4 O25 Sum Bi8 Co4 O25 Sr8 ANX A4B8C8X25 D(calc) 7.14 Title Structure and magnetic properties of nonsuperconducting doped Co and Fe (Bi2 Sr2 Cu1-x Mx Oy) phases Author(s) Tarascon, J.M.;Miceli, P.F.;Barboux, P.;Hwang, D.M.;Hull, G.W.jr.;Giroud, M.;Greene, L.H.;le Page, Y.;McKinnon, W.R.;Tselepis, E.;Pleizier, G.;Eibschuetz, M.;Neumann, D.A.;Rhyne, J.J. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1989), 39, 11587-11598 Unit Cell 21.836(5) 5.4615(8) 23.450(4) 90. 90. 90. Vol 2796.58 Z 4 Space Group I 2 m b SG Number 46 Cryst Sys orthorhombic Pearson oI180 Wyckoff c13 b28 R Value .071 Red Cell I 5.461 16.252 16.252 84.409 80.327 80.327 1398.292 Trans Red 0.000 1.000 0.000 / -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) Magnetic structure available in fulltext The structure has been assigned a PDF number (calculated powder diffraction data): 01-085-1501 The structure has been assigned a PDF number (experimental powder diffraction data): 80-879 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Bi 1 +3 4 b 0 0.25 0.0742(1) 1. 0 Bi 2 +3 4 b 0.1111(4) 0.75 0.0710(3) 1. 0 Bi 3 +3 4 b 0.2290(4) 0.25 0.0623(3) 1. 0 Bi 4 +3 4 b 0.3602(8) 0.75 0.0546(2) 1. 0 Bi 5 +3 4 b 0.5002(6) 0.25 0.0515(1) 1. 0 Bi 6 +3 4 b 0.6434(6) 0.75 0.0573(2) 1. 0 Bi 7 +3 4 b 0.7718(4) 0.25 0.0649(2) 1. 0 Bi 8 +3 4 b 0.8883(3) 0.75 0.0707(2) 1. 0 Sr 1 +2 4 b 0.0011(5) 0.75 0.1944(3) 1. 0 Sr 2 +2 4 b 0.1181(5) 0.25 0.1886(5) 1. 0 Sr 3 +2 4 b 0.2385(7) 0.75 0.1750(6) 1. 0 Sr 4 +2 4 b 0.3644(9) 0.25 0.1579(8) 1. 0 Sr 5 +2 4 b 0.5034(2) 0.75 0.1503(5) 1. 0 Sr 6 +2 4 b 0.6366(7) 0.25 0.1610(8) 1. 0 Sr 7 +2 4 b 0.7638(6) 0.75 0.1793(7) 1. 0 Sr 8 +2 4 b 0.8832(6) 0.25 0.1906(6) 1. 0 Co 1 +2.5 4 b 0.0015(2) 0.25 0.2786(5) 1. 0 Co 2 +2.5 4 b 0.1294(9) 0.75 0.2599(8) 1. 0 Co 3 +2.5 4 b 0.2524(7) 0.25 0.2392(4) 1. 0 Co 4 +2.5 4 b 0.3754(6) 0.75 0.2248(5) 1. 0 O 1 -2 8 c -.010(3) 0.633(2) 0.076(3) 0.5 0 O 2 -2 8 c 0.097(3) 0.355(2) 0.064(3) 0.5 0 O 3 -2 8 c 0.209(4) 0.648(2) 0.068(3) 0.5 0 O 4 -2 8 c 0.319(3) 0.362(2) 0.060(3) 0.5 0 O 5 -2 8 c 0.435(3) 0.471(2) 0.089(3) 0.5 0 O 6 -2 8 c 0.553(3) 0.501(2) 0.072(3) 0.5 0 O 7 -2 8 c 0.665(3) 0.347(2) 0.069(3) 0.5 0 O 8 -2 8 c 0.769(4) 0.633(2) 0.074(3) 0.5 0 O 9 -2 8 c 0.891(3) 0.352(2) 0.085(3) 0.5 0 O 10 -2 4 b 0.123(3) 0.75 0.163(3) 1. 0 O 11 -2 4 b 0.238(3) 0.25 0.144(2) 1. 0 O 12 -2 4 b 0.352(3) 0.75 0.156(2) 1. 0 O 13 -2 4 b 0.526(3) 0.25 0.135(2) 1. 0 O 14 -2 4 b 0.655(3) 0.75 0.139(2) 1. 0 O 15 -2 4 b 0.772(3) 0.25 0.155(2) 1. 0 O 16 -2 4 b 0.890(3) 0.75 0.157(2) 1. 0 O 17 -2 4 b 0.011(2) 0.25 0.157(2) 1. 0 O 18 -2 8 c 0.194(2) 0.477(8) 0.261 1. 0 O 19 -2 8 c 0.317(2) 0.004(8) 0.249(2) 1. 0 O 20 -2 8 c 0.441(2) 0.485(8) 0.228(2) 1. 0 O 21 -2 8 c 0.568(2) 0.495(8) 0.240(2) 1. 0 *end for ICSD #65905 *data for ICSD #68691 Coll Code 68691 Rec Date 1992/01/20 Chem Name Bismuth Strontium Cobalt Oxide (8/8/4/25) Structured Bi8 Sr8 Co4 O25 Sum Bi8 Co4 O25 Sr8 ANX A4B8C8X25 D(calc) 7.14 Title On the origin of the structural modulation in the Bi cuprates as derived from 3d-metal substituted phases Author(s) Tarascon, J.M.;le Page, Y.;McKinnon, W.R.;Tselepis, E.;Barboux, P.;Bagley, B.G.;Ramesh, R. Reference Materials Research Society Symposia Proceedings (1989), 156, 317-329 Unit Cell 21.836(5) 5.4615(8) 23.450(4) 90. 90. 90. Vol 2796.58 Z 4 Space Group I m m a SG Number 74 Cryst Sys orthorhombic Pearson oI180 Wyckoff j6 i11 h e6 c R Value .071 Red Cell I 5.461 16.252 16.252 84.409 80.327 80.327 1398.292 Trans Red 0.000 1.000 0.000 / -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) The structure has been assigned a PDF number (calculated powder diffraction data): 01-080-0879 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Bi 1 +3 4 e 0 0.25 0.0740(1) 1. 0 Bi 2 +3 8 i 0.11147(8) 0.75 0.07113(8) 1. 0 Bi 3 +3 8 i 0.22841(8) 0.25 0.06339(8) 1. 0 Bi 4 +3 8 i 0.35795(15) 0.75 0.05619(9) 1. 0 Bi 5 +3 4 e 0.5 0.25 0.0514(1) 1. 0 Sr 1 +2 4 e 0 0.75 0.19458(25) 1. 0 Sr 2 +2 8 i 0.11732(16) 0.25 0.18984(22) 1. 0 Sr 3 +2 8 i 0.23769(16) 0.75 0.17738(23) 1. 0 Sr 4 +2 8 i 0.36382(22) 0.25 0.1604(3) 1. 0 Sr 5 +2 4 e 0.5 0.75 0.1483(4) 1. 0 Co 1 +2.5 4 e 0 0.25 0.2795(5) 1. 0 Co 2 +2.5 8 i 0.1265(3) 0.75 0.2709(3) 1. 0 Co 3 +2.5 4 c 0.25 0.25 0.25 1. 0 O 1 -2 8 h 0 0.652(16) 0.079(3) 0.5 0 O 2 -2 16 j 0.103(3) 0.382(2) 0.0730(25) 0.5 0 O 3 -2 16 j 0.2201(19) 0.648(8) 0.0732(17) 0.5 0 O 4 -2 16 j 0.325(3) 0.352(11) 0.058(23) 0.5 0 O 5 -2 16 j 0.4383(23) 0.518(11) 0.0865(22) 0.5 0 O 6 -2 4 e 0 0.25 0.159(3) 1. 0 O 7 -2 8 i 0.1154(13) 0.75 0.1608(12) 1. 0 O 8 -2 8 i 0.2330(17) 0.25 0.1495(15) 1. 0 O 9 -2 8 i 0.349(3) 0.75 0.1387(24) 1. 0 O 10 -2 8 i 0.531(3) 0.25 0.145(3) 0.5 0 O 11 -2 16 j 0.1882(9) 0.494(4) 0.2546(9) 1. 0 O 12 -2 16 j 0.4373(11) 0.498(5) 0.2344(10) 1. 0 *end for ICSD #68691 |
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