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43063320木虫 (著名写手)
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[求助]
求助CIF文件和相应的ICSD文件已有1人参与
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PDF号为 JCPDS 27-847 Sr(OH)2 Crystal system: Orthorhombic Space group: Pnam Space group number: 62 |
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李老师
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【答案】应助回帖
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感谢参与，应助指数 +1
43063320: 金币+10, ★★★很有帮助, 非常感谢. 只有这一个吗？晶胞a, b跟XRD的是相反的呢。 2020-05-09 21:57:57
43063320: 金币+10, ★★★★★最佳答案, 谢谢啊 2020-05-16 13:32:21
感谢参与，应助指数 +1
43063320: 金币+10, ★★★很有帮助, 非常感谢. 只有这一个吗？晶胞a, b跟XRD的是相反的呢。 2020-05-09 21:57:57
43063320: 金币+10, ★★★★★最佳答案, 谢谢啊 2020-05-16 13:32:21
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*data for ICSD #15167 Coll Code 15167 Rec Date 1986/09/26 Mod Date 2009/02/01 Chem Name Strontium Hydroxide Structured Sr (O H)2 Sum H2 O2 Sr1 ANX AX2 D(calc) 3.41 Title Die Kristallstruktur von Strontiumhydroxid Sr (O H)2 Author(s) Grueninger, H.W.;Baernighausen, H. Reference Zeitschrift fuer Anorganische und Allgemeine Chemie (1969), 368, 53-61 Dissertation Universitaet Karlsruhe (1972), 1972, 1-59 Unit Cell 9.8889(5) 6.1202(6) 3.9184(4) 90. 90. 90. Vol 237.15 Z 4 Space Group P n a m SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff c3 R Value 0.081 Red Cell P 3.918 6.120 9.888 90 89.999 89.999 237.15 Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000 Comments Some standard deviations from 2nd ref. (thesis Grueninger) AE: Sr: o7; O1: Sr4 H; O2: Sr3 H (+1H-bond) The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-2365 The structure has been assigned a PDF number (experimental powder diffraction data): 27-847 Structure type prototype : Sr(OH)2 Temperature factors available Structure type : Sr(OH)2 X-ray diffraction from single crystal At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H ITF(B) Sr 1 +2 4 c 0.16129(10) 0.09592(15) 0.25 1. 0 0.64(7) O 1 -2 4 c 0.3952(9) 0.3442(15) 0.25 1. H1 1.07(11) O 2 -2 4 c 0.3693(9) -.1349(14) 0.25 1. H1 0.97(11) H 1 +1 4 c 0.43 0.20 0.25 1. 0 0 H 2 +1 4 c 0.47 -.11 0.25 1. 0 0 Std. Notes Transformation Method: Tidy REMARK Transformed from setting P n a m.--> P n m a TRANS a,-c,b origin 1/2 0 1/2 Std. Cell 9.8889 3.9184 6.1202 90 90 90 Std. Vol. 237.15 Std. Z 4 Std. SG PNMA Std. Atom Atom # OX SITE x y z SOF Sr 1 +2 4 c .33871 .25 .40408 1. O 1 -2 4 c .10480 .25 .15580 1. O 2 -2 4 c .13070 .25 .63490 1. H 1 +1 4 c .07000 .25 .30000 1. H 2 +1 4 c .03000 .25 .61000 1. *end for ICSD #15167 |
2楼2020-05-09 15:17:52