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lindlar0078

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youzhizhe(½ð±Ò+3): лл½»Á÷¡£ 2011-03-16 08:54:32
ÊñÖÐɽӥ(½ð±Ò+5): 2011-03-16 12:27:20
*data for   ICSD #91579
Coll Code   91579
Rec  Date   2002/10/01
Mod  Date   2006/04/01
Chem Name   Titanium Sulfide
Structured  Ti S2
Sum         S2 Ti1
ANX         AX2
D(calc)     3.24
Title       Structural analysis of the layered compounds Cux Ti S2
Author(s)   Kusawake, T.;Takahashi, Y.;Ohshima, K.I.
Reference   Mol. Cryst. and Liq. Cryst.
            (2000), 341, 93-98
            Golden Book of Phase Transitions, Wroclaw
            (2002), 1, 1-123
            Journal of Physics: Condensed Matter
            (2001), 13, 9913-9921
Unit Cell   3.4097(5) 3.4097(5) 5.7052(5) 90. 90. 120.
Vol         57.44
Z           1
Space Group P -3 m 1
SG Number   164
Cryst Sys   trigonal/rhombohedral
Pearson     hP3
Wyckoff     d a
R Value     .04
Red Cell    P  3.409 3.409 5.705 90 90 120 57.443
Trans Red   1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments    Stable from 50 to 420 K (2nd ref., Tomaszewski)
            The structure has been assigned a PDF number (calculated
            powder diffraction data): 01-070-6204
            The structure has been assigned a PDF number (experimental
            powder diffraction data): 15-853
            Temperature factors available
            Structure type : CdI2/Mg(OH)2
            X-ray diffraction from single crystal
Atom  #   OX   SITE      x           y           z           SOF      H
Ti   1  +4    1 a   0           0           0              1.         0   
S    1  -2    2 d   0.3333      0.6667      0.24867(4)     1.         0   
Lbl  Type      U11         U22         U33         U12         U13         U23
Ti1  Ti4+  0.01146(66) 0.01146(6)  0.01626(10) 0.00573(3)  0           0           
S1   S2-   0.00967(5)  0.00967(5)  0.01117(7)  0.00483(3)  0           0           
Std. Notes  Transformation Method: Tidy
Std. Cell   3.4097 3.4097 5.7052 90 90 120
Std. Vol.   57.44
Std. Z      1
Std. SG     P3-M1
Std. Atom
Atom  #   OX   SITE      x           y           z           SOF     
Ti   1  +4    1 a   0           0           0              1.        
S    1  -2    2 d   .33333      .66667      .24867         1.        
*end for    ICSD #91579

[ Last edited by lindlar0078 on 2011-3-15 at 23:17 ]
2Â¥2011-03-15 23:16:03
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