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[求助] 求cif文件,data for ICSD #1376 已有1人参与

求cif文件,data for ICSD #1376
Coll Code 1376
Rec  Date 1980/01/01
Mod  Date 2007/08/01
Chem Name Indium Selenide - Gamma, Lt
Structured  In2 Se3
Sum       In2 Se3
ANX       A2X3
D(calc)    5.49
Title    Structure cristalline du seleniure d'indium In2 Se3
Author(s) Likforman, A.;Carre, D.;Hillel, R.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1978), 34(\N), 1-5
         Kristallografiya
         (1960), 5(\N), 704-710
         Kristallografiya
         (1961), 6(\N), 158-160
Unit Cell 7.11(2) 7.11(2) 19.34(3) 90. 90. 120.
Vol       846.69
Z          6
Space Group P 61
SG Number 169
Cryst Sys hexagonal
Pearson    hP30
Wyckoff    a5
R Value    0.066
Red Cell P  7.11 7.11 19.34 90 90 120 846.694
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments AE: In1: 5bp Se5; In2: 4t Se4; Se1,2,3: 3n In3
         Stable below 473 K, above 823 K hexagonal: 4.025, 19.12
         483-823 K: P6122 (or P6522) with same cell (3rd ref.,
         Semiletov)
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 40-1407
         Temperature factors available
         Structure type : Al2S3
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
In 1  +3 6 a 0.6858(6) -.0111(7) 0.13845       1.       0          1.76
In 2  +3 6 a 0.3416(6) 0.3260(7) 0.1663(3)    1.       0          1.56
Se 1  -2 6 a 0.3026(9) -.0437(8) 0.1348(4)    1.       0          1.30
Se 2  -2 6 a 0.0250(9) 0.3646(9) 0.1235(3)    1.       0          1.46
Se 3  -2 6 a 0.7258(8) 0.6530(9) 0.1582(4)    1.       0          1.33
Lbl  Type Beta11    Beta22    Beta33    Beta12    Beta13    Beta23
In1  In3+  0.0082    0.0092    0.0018    0.0036    0.0007    0.0015
In2  In3+  0.0107    0.0105    0.0012    0.0066    -.0008    -.0011
Se1  Se2-  0.007    0.007    0.0009    0.0036    -.0008    0.0006
Se2  Se2-  0.008    0.009    0.0012    0.0036    0          0
Se3  Se2-  0.01       0.009    0.0011    0.006    0.0009    0.0007
Std. Notes  Transformation Method: Tidy
Std. Cell 7.1100 7.1100 19.3400 90 90 120
Std. Vol. 846.69
Std. Z    6
Std. SG    P61
Std. Atom
Atom  # OX SITE    x          y          z          SOF
In 1  +3 6 a .31420    .01110    .63845       1.
In 2  +3 6 a .01560    .34160    .33297       1.
Se 1  -2 6 a .34630    .30260    .30147       1.
Se 2  -2 6 a .02500    .36460    .12350       1.
Se 3  -2 6 a .34700    .07280    .49153       1.
*end for ICSD #1376

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