Modelling the crystal structures of Aurivillius phases

C Pirovano; M S Islam; R N Vannier; G Nowogrocki; G Mairesse

Modelling the crystal structures of Aurivillius phases

C Pirovano
, M S Islam
, R N Vannier
, G Nowogrocki
, G Mairesse

Department of Chemistry

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

61 Citations (SciVal)

Abstract

Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi2O2)[A(m-1)(B)(m)O3m+1]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi2GeO5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented. (C) 2001 Published by Elsevier Science B.V.

Original language	English
Pages (from-to)	115-123
Number of pages	9
Journal	Solid State Ionics
Volume	140
Issue number	1-2
Publication status	Published - 2001

Bibliographical note

ID number: ISI:000167906700013

Cite this

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AU - Pirovano, C

AU - Islam, M S

AU - Vannier, R N

AU - Nowogrocki, G

AU - Mairesse, G

N1 - ID number: ISI:000167906700013

PY - 2001

Y1 - 2001

N2 - Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi2O2)[A(m-1)(B)(m)O3m+1]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi2GeO5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented. (C) 2001 Published by Elsevier Science B.V.

AB - Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi2O2)[A(m-1)(B)(m)O3m+1]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general agreement between the simulated and experimental structures. From recent diffraction data of the Bi2GeO5 system, a new refinement of the crystal structure has been obtained. A discussion of trends related to the Bi lone-pair parameters of these Aurivillius phases is also presented. (C) 2001 Published by Elsevier Science B.V.

M3 - Article

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VL - 140

SP - 115

EP - 123

JO - Solid State Ionics

JF - Solid State Ionics

IS - 1-2

ER -

Modelling the crystal structures of Aurivillius phases

Abstract

Bibliographical note

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