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[求助] Rb2CuBr3的cif卡片

各位大神，求助一下Rb2CuBr3的cif卡片，拜托，拜托，急

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1楼2020-06-16 08:58:26

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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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2楼2020-06-16 14:26:24

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2楼: Originally posted by gyliu at 2020-06-16 14:26:24
*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
T ...

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