Ab initio structure determination of BiPb2VO6 from powder diffraction data

Ivana Radosavljevic Evans; Judith A.K. Howard; Ray L. Withers; John S.O. Evans

doi:10.1039/b105242j

Ab initio structure determination of BiPb₂VO₆ from powder diffraction data

Ivana Radosavljevic Evans^*, Judith A.K. Howard, Ray L. Withers, John S.O. Evans

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1984-1985
Number of pages	2
Journal	Chemical Communications
Volume	1
Issue number	19
DOIs	https://doi.org/10.1039/b105242j
Publication status	Published - 2001

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@article{c038406925a24da28c19a4864afd6c8c,

title = "Ab initio structure determination of BiPb2VO6 from powder diffraction data",

abstract = "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.",

author = "Evans, {Ivana Radosavljevic} and Howard, {Judith A.K.} and Withers, {Ray L.} and Evans, {John S.O.}",

year = "2001",

doi = "10.1039/b105242j",

language = "English",

volume = "1",

pages = "1984--1985",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

number = "19",

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T1 - Ab initio structure determination of BiPb2VO6 from powder diffraction data

AU - Evans, Ivana Radosavljevic

AU - Howard, Judith A.K.

AU - Withers, Ray L.

AU - Evans, John S.O.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0035823768&partnerID=8YFLogxK

U2 - 10.1039/b105242j

DO - 10.1039/b105242j

M3 - Article

SN - 1359-7345

VL - 1

SP - 1984

EP - 1985

JO - Chemical Communications

JF - Chemical Communications

IS - 19

ER -

Ab initio structure determination of BiPb₂VO₆ from powder diffraction data

Abstract

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