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sophia1723新虫 (小有名气)
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[求助]
求锐钛矿TiO2和纤锌矿ZnS的晶格常数和原子坐标。
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| 关于晶体的这些参数能在哪里查到啊？ |
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w6y8d0
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2楼2012-11-25 18:08:38
sophia1723
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3楼2012-11-25 18:39:27
xmuamoy
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【答案】应助回帖
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感谢参与，应助指数 +1
sophia1723: 金币+2, ★有帮助, 谢谢~ 2012-11-26 12:32:55
感谢参与，应助指数 +1
sophia1723: 金币+2, ★有帮助, 谢谢~ 2012-11-26 12:32:55
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*data for ICSD #172916 Coll Code 172916 Rec Date 2008/02/01 Chem Name Titanium Oxide Structured Ti O2 Sum O2 Ti1 ANX AX2 Min Name Anatase D(calc) 3.89 Title Structural characterization of the hollandite host lattice for the confinement of radioactive cesium: Quantification of the amorphous phase taking into account the incommensurate modulated character of the crystallized part Author(s) Leinekugel-le-Cocq-Errien, A.Y.;Deniard, P.;Jobic, S.;Gautier, E.;Evain, M.;Aubin, V.;Bart, F. Reference Journal of Solid State Chemistry (2007), 180(1), 322-330 Unit Cell 3.78500(7) 3.78500(7) 9.5133(2) 90. 90. 90. Vol 136.28 Z 4 Space Group I 41/a m d Z SG Number 141 Cryst Sys tetragonal Pearson tI12 Wyckoff e b R Value .0869 Red Cell I 3.785 3.785 5.457 110.288 110.288 89.999 68.145 Trans Red 1.000 0.000 0.000 / 0.000 -1.000 0.000 / -0.500 0.500 -0.500 Comments Hollandite/anatase mixture with 47.2 % hollandite, for hollandite phase see coll-code=172915 Hollandite synthesized by dry route Compound with mineral name: Anatase Rietveld profile refinement applied Temperature in Kelvin: 293 Temperature factors available Structure type : TiO2(tI12) X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(U) Ti 1 +4 4 b 0 0.25 0.375 1. 0 .007 O 1 -2 8 e 0 0.25 0.1663(3) 1. 0 .013 Std. Notes Transformation Method: Tidy Std. Cell 3.7850 3.7850 9.5133 90 90 90 136.29 Std. Vol. 136.29 Std. Z 4 Std. SG I41/AMDZ Std. Atom Atom # OX SITE x y z SOF Ti 1 +4 4 b 0 .25 .375 1. O 1 -2 8 e 0 .25 .16630 1. *end for ICSD #172916 *data for ICSD #657411 Coll Code 657411 Rec Date 2010/02/01 Chem Name Zinc Sulfide Structured Zn S Sum S1 Zn1 ANX AX D(calc) 4.1 Title Syntheses of Ni3 S2, Co9 S8, and ZnS by the decomposition of diethyldithiocarbamate complexes Author(s) Hua Cui;Pike, R.D.;Kershaw, R.;Dwight, K.;Wold, A. Reference Journal of Solid State Chemistry (1992), 101(1), 115-118 Unit Cell 3.817(3) 3.817(3) 6.256(4) 90.0 90.0 120.0 Vol 78.94 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.817 3.817 6.256 90 90 120 78.935 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Atom positions from 157133, not refined Other cell given: 3.821, 6.262 Cell and Type only determined by the author(s). Coordinates estimated by the editor in analogy to isotypic compounds. Metals formula record: S Zn (z = 2) P63MC Metals Sdata Record: INT= count; RAD= Cu; APP= diffractometer Metals structure type S Zn Structure type : ZnS(2H) X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Zn 1 +2 2 b 0.3333 0.6667 0 1. 0 S 1 -2 2 b 0.3333 0.6667 0.374 1. 0 Std. Notes Transformation Method: Tidy Std. Cell 3.8170 3.8170 6.2560 90 90 120 78.94 Std. Vol. 78.94 Std. Z 2 Std. SG P63MC Std. Atom Atom # OX SITE x y z SOF Zn 1 +2 2 b .33333 .66667 .00000 1. S 1 -2 2 b .33333 .66667 .37400 1. *end for ICSD #657411 |
4楼2012-11-25 20:23:17
5楼2012-11-25 22:05:55