Ab initio structure determination of BiPb2VO6 from powder diffraction data

被引：10

作者：

Evans, IR

Howard, JAK

Withers, RL

Evans, JSO

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

[2] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

来源：

CHEMICAL COMMUNICATIONS | 2001年 / 19期

关键词：

D O I：

10.1039/b105242j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The crystal structure of BiPb2VO6 has been determined from powder diffraction data using a combination of direct methods and the novel approach of applying simulated annealing methods simultaneously to X-ray and neutron data; BiPb2VO6 is a polar, noncentrosymmetric, second harmonic generation active material and its crystal structure is one of the more complex to be solved ab initio from powder diffraction data.

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页码：1984 / 1985

页数：2

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