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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ 感谢参与,应助指数 +1 mxhuster: 金币+10, ★★★★★最佳答案, 非常感谢~! 2013-03-05 14:41:37 updayday: 金币+1, 感谢您的热心应助 2013-03-06 00:15:35
软件有教程,网上还有中文的。知道原子坐标就可以绘制。
*data for ICSD #280381
Coll Code 280381
Rec Date 2002/04/01
Mod Date 2009/02/01
Chem Name Sodium Bismuth Titanate (0.5/0.5/1)
Structured (Na0.5 Bi0.5) (Ti O3)
Sum Bi0.5 Na0.5 O3 Ti1
ANX ABX3
D(calc) 5.91
Title The tetragonal phase of Na0.5 Bi0.5 Ti O3 - A new variant of the
perovskite structure.
Author(s) Jones, G.O.;Thomas, P.A.
Reference Acta Crystallographica B (39,1983-)
(2000), 56, 426-430
Unit Cell 5.5191(1) 5.5191(1) 3.9085(5) 90. 90. 90.
Vol 119.05
Z 2
Space Group P 4 b m
SG Number 100
Cryst Sys tetragonal
Pearson tP10
Wyckoff c b a2
R Value .0501
Red Cell P 3.908 5.519 5.519 90 90 90 119.055
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments AE (X= Na, Bi): X: O12; Ti: O6; O1,2: X4 Ti2; aristotype is
CaTiO3
Neutron diffraction (powder)
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-070-4760
Rietveld profile refinement applied
Structure type prototype : NaBi(TO3)3
Temperature in Kelvin: 698
Structure type : NaBi(TO3)3
Atom # OX SITE x y z SOF H
Na 1 +1 2 b 0 0.5 0.523(4) 0.5 0
Bi 1 +3 2 b 0 0.5 0.523(4) 0.5 0
Ti 1 +4 2 a 0 0 0 1. 0
O 1 -2 2 a 0 0 0.515(4) 1. 0
O 2 -2 4 c 0.270(3) 0.230(3) 0.026(4) 1. 0
Lbl Type U11 U22 U33 U12 U13 U23
Na1 Na1+ 0.048(5) 0.048(5) 0.058(5) -.004(2) 0 0
Bi1 Bi3+ 0.076(4) 0.076(4) 0.064(8) -.003(2) 0 0
Ti1 Ti4+ 0.021(2) 0.021(2) 0.006(4) 0 0 0
O1 O2- 0.068(2) 0.068(2) 0.008(2) 0 0 0
O2 O2- 0.026(1) 0.026(1) 0.061(2) -.012(2) 0.009(4) -.009(4)
*end for ICSD #280381 |
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