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很专业的内容还是去专门的版块(晶体,小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » CIF专栏 » Rb2CuBr3的cif卡片),学术氛围要浓一些。 帮你查到木虫论坛上的贴子链接如下: https://muchong.com/t-14312728-1 卡片内容如下: *data for ICSD #150295 Coll Code 150295 Rec Date 2006/04/01 Chem Name Dirubidium Copper(I) Bromide Structured Rb2 Cu Br3 Sum Br3 Cu1 Rb2 ANX AB2X3 D(calc) 3.97 Title Crystal structures and ionic conductivities of ternary derivatives of the silver and copper monohalides - II: ordered phases within the (Ag X)x - (MX)1-x and (CuX)x - (MX)1-x (M = K, Rb and Cs; X = Cl, Br and I) systems Author(s) Hull, S.;Berastegui, P. Reference Journal of Solid State Chemistry (2004), 177, 3156-3173 Unit Cell 13.0729(4) 4.4515(1) 13.6414(4) 90. 90. 90. Vol 793.85 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP24 Wyckoff c6 R Value 0.0232 Red Cell P 4.451 13.072 13.641 89.999 89.999 90 793.848 Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-9847 Rietveld profile refinement applied Temperature factors available Structure type : Eu2CuS3 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Rb 1 +1 4 c 0.1727(3) 0.250 0.4750(3) 1. 0 4.3(1) Rb 2 +1 4 c 0.5123(3) 0.250 0.6761(3) 1. 0 3.4(1) Cu 1 +1 4 c 0.2543(4) 0.250 0.1896(4) 1. 0 4.7(2) Br 1 -1 4 c 0.1381(3) 0.250 0.0517(3) 1. 0 2.8(1) Br 2 -1 4 c 0.4366(3) 0.250 0.1384(3) 1. 0 4.0(1) Br 3 -1 4 c 0.2755(3) 0.250 0.7825(2) 1. 0 2.8(1) Std. Notes Transformation Method: Tidy TRANS Origin 1/2 0 0 Std. Cell 13.0729 4.4515 13.6414 90 90 90 Std. Vol. 793.85 Std. Z 4 Std. SG PNMA Std. Atom Atom # OX SITE x y z SOF Rb 1 +1 4 c .17270 .25 .02500 1. Rb 2 +1 4 c .01230 .25 .67610 1. Cu 1 +1 4 c .25430 .25 .31040 1. Br 1 -1 4 c .13810 .25 .44830 1. Br 2 -1 4 c .43660 .25 .36160 1. Br 3 -1 4 c .27550 .25 .71750 1. *end for ICSD #150295 |

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