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*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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