Local crystal chemistry, induced strain and short range order in the cubic pyrochlore (Bi1.5-αZn0.5-β)(Zn 0.5-γNb1.5-δ)O(7-1.5α-β- γ-2.5δ) (BZN)

R. L. Withers; T. R. Welberry; A. K. Larsson; Y. Liu; L. Norén; H. Rundlöf; F. J. Brink

doi:10.1016/j.jssc.2003.07.005

Local crystal chemistry, induced strain and short range order in the cubic pyrochlore (Bi_1.5-αZn_0.5-β)(Zn _0.5-γNb_1.5-δ)O_{(7-1.5α-β- γ-2.5δ)} (BZN)

R. L. Withers^*, T. R. Welberry, A. K. Larsson, Y. Liu, L. Norén, H. Rundlöf, F. J. Brink

^*Corresponding author for this work

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

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Abstract

Clear evidence (in the form of structured diffuse scattering) is found for short range ordering of metal ions and associated induced structural relaxation in two members of the cubic BZN pyrochlore (Bi_1.5-αZn _0.5-β)(Zn_0.5-γNb_1.5-δ)O _{(7-1.5α-β-γ-2.5δ)} solid solution. An average neutron powder diffraction structure refinement is carried out for one of these. Electron probe micro-analysis suggests that the primary mechanism for non-stoichiometry in cubic BZN is the removal of ZnO from the nominally fully occupied (Bi_1.5Zn_0.5)(Zn_0.5Nb _1.5)O₇ end-member. A detailed bond valence sum analysis of a recently reported average crystal structure is used to suggest possible local cation ordering schemes along with the induced displacive relaxation that is likely to accompany such local cation ordering. The observed diffuse distribution is qualitatively interpreted via Monte Carlo modelling.

Original language	English
Pages (from-to)	231-244
Number of pages	14
Journal	Journal of Solid State Chemistry
Volume	177
Issue number	1
DOIs	https://doi.org/10.1016/j.jssc.2003.07.005
Publication status	Published - Jan 2004

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title = "Local crystal chemistry, induced strain and short range order in the cubic pyrochlore (Bi1.5-αZn0.5-β)(Zn 0.5-γNb1.5-δ)O(7-1.5α-β- γ-2.5δ) (BZN)",

abstract = "Clear evidence (in the form of structured diffuse scattering) is found for short range ordering of metal ions and associated induced structural relaxation in two members of the cubic BZN pyrochlore (Bi1.5-αZn 0.5-β)(Zn0.5-γNb1.5-δ)O (7-1.5α-β-γ-2.5δ) solid solution. An average neutron powder diffraction structure refinement is carried out for one of these. Electron probe micro-analysis suggests that the primary mechanism for non-stoichiometry in cubic BZN is the removal of ZnO from the nominally fully occupied (Bi1.5Zn0.5)(Zn0.5Nb 1.5)O7 end-member. A detailed bond valence sum analysis of a recently reported average crystal structure is used to suggest possible local cation ordering schemes along with the induced displacive relaxation that is likely to accompany such local cation ordering. The observed diffuse distribution is qualitatively interpreted via Monte Carlo modelling.",

keywords = "Local mutation ordering, Monte Carlo modelling, Structured diffuse scattering",

author = "Withers, {R. L.} and Welberry, {T. R.} and Larsson, {A. K.} and Y. Liu and L. Nor{\'e}n and H. Rundl{\"o}f and Brink, {F. J.}",

year = "2004",

month = jan,

doi = "10.1016/j.jssc.2003.07.005",

language = "English",

volume = "177",

pages = "231--244",

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AU - Withers, R. L.

AU - Welberry, T. R.

AU - Larsson, A. K.

AU - Liu, Y.

AU - Norén, L.

AU - Rundlöf, H.

AU - Brink, F. J.

PY - 2004/1

Y1 - 2004/1

N2 - Clear evidence (in the form of structured diffuse scattering) is found for short range ordering of metal ions and associated induced structural relaxation in two members of the cubic BZN pyrochlore (Bi1.5-αZn 0.5-β)(Zn0.5-γNb1.5-δ)O (7-1.5α-β-γ-2.5δ) solid solution. An average neutron powder diffraction structure refinement is carried out for one of these. Electron probe micro-analysis suggests that the primary mechanism for non-stoichiometry in cubic BZN is the removal of ZnO from the nominally fully occupied (Bi1.5Zn0.5)(Zn0.5Nb 1.5)O7 end-member. A detailed bond valence sum analysis of a recently reported average crystal structure is used to suggest possible local cation ordering schemes along with the induced displacive relaxation that is likely to accompany such local cation ordering. The observed diffuse distribution is qualitatively interpreted via Monte Carlo modelling.

AB - Clear evidence (in the form of structured diffuse scattering) is found for short range ordering of metal ions and associated induced structural relaxation in two members of the cubic BZN pyrochlore (Bi1.5-αZn 0.5-β)(Zn0.5-γNb1.5-δ)O (7-1.5α-β-γ-2.5δ) solid solution. An average neutron powder diffraction structure refinement is carried out for one of these. Electron probe micro-analysis suggests that the primary mechanism for non-stoichiometry in cubic BZN is the removal of ZnO from the nominally fully occupied (Bi1.5Zn0.5)(Zn0.5Nb 1.5)O7 end-member. A detailed bond valence sum analysis of a recently reported average crystal structure is used to suggest possible local cation ordering schemes along with the induced displacive relaxation that is likely to accompany such local cation ordering. The observed diffuse distribution is qualitatively interpreted via Monte Carlo modelling.

KW - Local mutation ordering

KW - Monte Carlo modelling

KW - Structured diffuse scattering

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U2 - 10.1016/j.jssc.2003.07.005

DO - 10.1016/j.jssc.2003.07.005

M3 - Article

SN - 0022-4596

VL - 177

SP - 231

EP - 244

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

IS - 1

ER -

Local crystal chemistry, induced strain and short range order in the cubic pyrochlore (Bi_1.5-αZn_0.5-β)(Zn _0.5-γNb_1.5-δ)O_{(7-1.5α-β- γ-2.5δ)} (BZN)

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