回复ywngs发表于:2020/9/7 21:14:05悬赏金额:
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请帮忙模拟[100], [010], [001],[-1-10], [1-20], [-2-10]带轴的电子衍射花样,晶体结构信息如下,谢谢。
*data for ICSD #153027
Coll Code 153027
Rec Date 2006/10/01
Mod Date 2008/02/01
Chem Name Bismuth Lanthanum Trititanate (3.5/0.5/1)
Structured Bi3.5 La0.5 (Ti3 O12)
Sum Bi3.5 La0.5 O12 Ti3
ANX A3B4X12
D(calc) 7.81
Title Combined structural refinement of Bi3.5 La0.5 Ti3 O12 using neutron
and X-ray powder diffraction data
Author(s) Jeon Min Ku;Kim Yong-Il;Nahm Seung-Hoon;Woo Seong Ihl
Reference J. Phys. Chem. B
(2005), 109, 968-972
Unit Cell 5.4321(1) 5.4161(1) 32.8614(3) 90. 89.95(4) 90.
Vol 966.81
Z 4
Space Group B 1 a 1
SG Number 7
Cryst Sys monoclinic
Pearson mP38
Wyckoff a19
R Value .0544
Red Cell B 5.416 5.432 16.651 99.337 89.999 89.999 483.404
Trans Red 0.000 -1.000 0.000 / 1.000 0.000 0.000 / -0.500 0.000 0.500
Comments Neutron diffraction (powder)
Rietveld profile refinement applied
Temperature in Kelvin: 298
Structure type : Bi4Ti3O12(mcl)
X-ray diffraction (powder)
At least one temperature factor is implausible or
meaningless but agrees with the value given in the paper.
Atom # OX SITE x y z SOF H
Bi 1 +3 4 a 0.0330(2) 0.5052(2) 0.5669(1) 0.92(6) 0
La 1 +3 4 a 0.0330(2) 0.5052(2) 0.5669(1) 0.08(6) 0
Bi 2 +3 4 a 0.0304(8) 0.4840(2) 0.7110(1) 1. 0
Ti 1 +4 4 a 0.0681(2) 0.0051(31) 0.4964(1) 1. 0
Ti 2 +4 4 a 0.0768(9) 0.0107(13) 0.6249(1) 1. 0
O 1 -2 4 a 0.3193(6) 0.2688(4) 0.5047(1) 1. 0
O 2 -2 4 a 0.3171(6) 0.2363(16) 0.2506(2) 1. 0
O 3 -2 4 a 0.1033(3) -0.0431(3) 0.5574(2) 1. 0
O 4 -2 4 a 0.0899(4) 0.0530(7) 0.6787(3) 1. 0
O 5 -2 4 a 0.3042(4) 0.2838(4) 0.6122(1) 1. 0
O 6 -2 4 a 0.3347(10) -0.2338(2) 0.6239(1) 1. 0
Bi 3 +3 4 a 0.0306(1) 0.4945(7) 0.4332(3) 0.58(6) 0
La 2 +3 4 a 0.0306(1) 0.4945(7) 0.4332(3) 0.42(6) 0
Bi 4 +3 4 a 0.0222(10) 0.5213(6) 0.2882(1) 1. 0
Ti 3 +4 4 a 0.0516(1) -0.0029(1) 0.3665(2) 1. 0
O 7 -2 4 a 0.3648(3) -0.2145(10) 0.4937(1) 1. 0
O 8 -2 4 a 0.2670(13) -0.2324(13) 0.7502(1) 1. 0
O 9 -2 4 a 0.0804(17) 0.0758(9) 0.4386(1) 1. 0
O 10 -2 4 a 0.0576(8) -0.0313(21) 0.3154(5) 1. 0
O 11 -2 4 a 0.3327(19) -0.2631(9) 0.3878(1) 1. 0
O 12 -2 4 a 0.3722(6) 0.2009(10) 0.3768(2) 1. 0
*end for ICSD #153027