[求助] Zn2SiO4的cif文件

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1楼2012-06-01 07:56:04

gyliu

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引用回帖:

8楼: Originally posted by luogenggeng at 2012-06-01 09:27:59
谢谢各位。不过有没有JCPDS No.37-1485的？需要这个。...

你不是要cif吗？前面那几个三方晶系都和你这个37-1485一致呀，37-1485是pdf卡片，这怎么能和cif混起来呢？

9楼2012-06-01 10:04:21

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zcy_langmuir

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感谢参与，应助指数 +1
linhua0402313: 金币+2, 感谢热心回答，希望对楼主有帮助，请上传文件 2012-06-01 08:26:19

*data for ICSD #2425
Coll Code 2425
Rec  Date 1980/01/01
Mod  Date 2007/08/01
Chem Name Dizinc Silicate
Structured  Zn2 (Si O4)
Sum       O4 Si1 Zn2
ANX       AB2X4
Min Name Willemite
D(calc)    4.24
Title    New investigation of willemite
Author(s) Klaska, K.H.;Eck, J.C.;Pohl, D.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1978), 34, 3324-3325
         Powder Diffraction
         (1986), 1, 265-275
Unit Cell 13.948(2) 13.948(2) 9.315(2) 90. 90. 120.
Vol       1569.42
Z          18
Space Group R -3 H
SG Number 148
Cryst Sys trigonal/rhombohedral
Pearson    hR42
Wyckoff    f7
R Value    .032
Red Cell RH 8.630 8.630 8.630 107.809 107.809 107.809 523.138
Trans Red 0.333 -0.333 -0.333 / -0.667 -0.333 -0.333 / 0.333 0.667 -0.333
Comments Phenakite structure type
         Cell from 2nd ref. (McMurdie et al., National Bureau of
         Standards): 13.9381(4), 9.3100(4)
         Compound with mineral name: Willemite
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 37-1485
         Structure type : Be2SiO4
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Si 1  +4 18 f  0.98393(8)  0.19557(8)  0.7494(1)    1.       0
Zn 1  +2 18 f  0.98257(4)  0.19167(4)  0.41535(5)    1.       0
Zn 2  +2 18 f  0.97694(4)  0.19197(4)  0.08140(5)    1.       0
O 1  -2 18 f  0.1104(2) 0.2164(2) 0.7505(3)    1.       0
O 2  -2 18 f  -.0042(2) 0.3178(2) 0.7490(3)    1.       0
O 3  -2 18 f  0.9164(2) 0.1256(2) 0.8926(3)    1.       0
O 4  -2 18 f  0.9227(2) 0.1283(2) 0.6036(3)    1.       0
Lbl  Type Beta11    Beta22    Beta33    Beta12    Beta13    Beta23
Si1  Si4+  0.00041(9)  0.00046(9)  0.0005(2) 0.00025(6)  0.00021(5)  0.00003(5)
Zn1  Zn2+  0.00089(6)  0.00094(6)  0.0013(1) 0.00044(4)  0.00007(3)  -.00002(3)
Zn2  Zn2+  0.00094(6)  0.00094(6)  0.0013(1) 0.00046(4)  0.00015(3)  0.00003(2)
O1 O2- 0.0008(2) 0.0016(2) 0.0013(3) 0.0010(2) 0.0001(2) 0.0003(2)
O2 O2- 0.0011(2) 0.0009(2) 0.0026(4) 0.0005(1) -.0006(2) -.0001(2)
O3 O2- 0.0007(2) 0.0005(2) 0.0016(3) -.0003(2) -.0001(2) -.0001(2)
O4 O2- 0.0012(2) 0.0011(2) 0.0012(3) 0.0003(2) 0.0002(2) 0.0005(2)
*end for ICSD #2425

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2楼2012-06-01 08:10:57

zcy_langmuir

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linhua0402313: 金币+1, 辛苦了，请上传文件 2012-06-01 08:26:41

*data for ICSD #9147
Coll Code 9147
Rec  Date 1980/01/01
Mod  Date 2003/04/01
Chem Name Dizinc Silicate - Ii
Structured  Zn2 (Si O4)
Sum       O4 Si1 Zn2
ANX       AB2X4
Min Name Willemite HP
D(calc)    4.66
Title    The crystal structure of Zn2 Si O4-II, a high pressure phase of
         willemite
Author(s) Marumo, F.;Syono, Y.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1971), 27, 1868-1870
Unit Cell 7.0069(3) 7.0069(3) 6.4637(4) 90. 90. 90.
Vol       317.35
Z          4
Space Group I -4 2 d
SG Number 122
Cryst Sys tetragonal
Pearson    tI28
Wyckoff    e d b
R Value    .081
Red Cell I  5.915 5.915 5.915 107.366 107.366 113.768 158.673
Trans Red -0.500 0.500 0.500 / 0.500 -0.500 0.500 / 0.500 0.500 -0.500
Comments Stable between 30 and 80 kbar
         Compound with mineral name: Willemite HP
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-070-2488
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 24-1467
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Zn 1  +2 8 d 0.1570(6) 0.25       0.125       1.       0
Si 1  +4 4 b 0          0          0.5          1.       0
O 1  -2 16 e  0.3079(23)  0.4890(31)  0.1376(45)    1.       0
Lbl  Type Beta11    Beta22    Beta33    Beta12    Beta13    Beta23
Zn1  Zn2+  0.0003(8) 0.0008(7) 0.0018(15)  0          0          0.0002(8)
Si1  Si4+  0.0008(13)  0.0008(13)  0.0018(39)  0          0          0
O1 O2- 0.0034(27)  0.0049(28)  0.0068(68)  -.0001(22)  -.0001(42)  -.0004(50)
*end for ICSD #9147

文化可以用四句话表达：植根于内心的修养；无需提醒的自觉；以约束为前提的自由；为别人着想的善良。

3楼2012-06-01 08:11:27

zcy_langmuir

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linhua0402313: 金币+1, 辛苦了，请上传文件 2012-06-01 08:26:47

*data for ICSD #16172
Coll Code 16172
Rec  Date 1980/01/01
Mod  Date 2009/02/01
Chem Name Dizinc Silicate
Structured  Zn2 (Si O4)
Sum       O4 Si1 Zn2
ANX       AB2X4
Min Name Willemite
D(calc)    4.25
Title    Crystal structures of willemite Zn2 Si O4 and its germanium analog
         Zn2 (Ge O4)
Author(s) Hang, C.;Simonov, M.A.;Belov, N.V.
Reference Kristallografiya
         (1970), 15(\N), 457-460
         Soviet Physics, Crystallography (= Kristallografiya)
         (1970), 15(\N), 387-390
Unit Cell 8.628(1) 8.628(1) 8.628(3) 107.87 107.87 107.87
Vol       521.69
Z          6
Space Group R -3 R
SG Number 148
Cryst Sys trigonal/rhombohedral
Pearson    hR42
Wyckoff    f7
R Value    .143
Red Cell RR 8.628 8.628 8.628 107.87 107.87 107.87 521.689
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Hexagonal setting: 13.949(1), 9.288(3), cf. 20093
         Compound with mineral name: Willemite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-085-0453
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 37-1485
         Structure type : Be2SiO4
         X-ray diffraction from single crystal
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Si 1  +4 6 f 0.459    0.225    0.051       1.       0
Zn 1  +2 6 f 0.793    0.562    0.385       1.       0
Zn 2  +2 6 f 0.128    0.897    0.72          1.       0
O 1  -2 6 f 0.329    0.019    -.027       1.       0
O 2  -2 6 f 0.614    0.307    0.258       1.       0
O 3  -2 6 f 0.971    0.639    0.64          1.       0
O 4  -2 6 f 0.553    0.229    -.092       1.       0
*end for ICSD #16172

文化可以用四句话表达：植根于内心的修养；无需提醒的自觉；以约束为前提的自由；为别人着想的善良。

4楼2012-06-01 08:12:04