Local Crystal Structure of Antiferroelectric Bi<sub>2</sub>Mn<sub>4/3</sub>Ni<sub>2/3</sub>O<sub>6</sub> in Commensurate and Incommensurate Phases Described by Pair Distribution Function (PDF) and Reverse Monte Carlo (RMC) Modeling


Szczecinski, Robert J, Chong, Samantha Y ORCID: 0000-0002-3095-875X, Chater, Philip A, Hughes, Helen, Tucker, Matthew G, Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2014) Local Crystal Structure of Antiferroelectric Bi<sub>2</sub>Mn<sub>4/3</sub>Ni<sub>2/3</sub>O<sub>6</sub> in Commensurate and Incommensurate Phases Described by Pair Distribution Function (PDF) and Reverse Monte Carlo (RMC) Modeling. CHEMISTRY OF MATERIALS, 26 (7). pp. 2218-2232.

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Local Crystal Structure of Antiferroelectric Bi2Mn4/3Ni2/3O6 in Commensurate and Incommensurate Phases Described by Pair Distribution Function (PDF) and Reverse Monte Carlo (RMC) Modeling.pdf - Published version
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Abstract

The functional properties of materials can arise from local structural features that are not well determined or described by crystallographic methods based on long-range average structural models. The room temperature (RT) structure of the Bi perovskite Bi<sub>2</sub>Mn<sub>4/3</sub>Ni<sub>2/3</sub>O<sub>6</sub> has previously been modeled as a locally polar structure where polarization is suppressed by a long-range incommensurate antiferroelectric modulation. In this study we investigate the short-range local structure of Bi<sub>2</sub>Mn<sub>4/3</sub>Ni<sub>2/3</sub>O<sub>6</sub>, determined through reverse Monte Carlo (RMC) modeling of neutron total scattering data, and compare the results with the long-range incommensurate structure description. While the incommensurate structure has equivalent B site environments for Mn and Ni, the local structure displays a significantly Jahn-Teller distorted environment for Mn<sup>3+</sup>. The local structure displays the rock-salt-type Mn/Ni ordering of the related Bi<sub>2</sub>MnNiO<sub>6</sub> high pressure phase, as opposed to Mn/Ni clustering observed in the long-range average incommensurate model. RMC modeling reveals short-range ferroelectric correlations between Bi<sup>3+</sup> cations, giving rise to polar regions that are quantified for the first time as existing within a distance of approximately 12 Å. These local correlations persist in the commensurate high temperature (HT) phase, where the long-range average structure is nonpolar. The local structure thus provides information about cation ordering and B site structural flexibility that may stabilize Bi<sup>3+</sup> on the A site of the perovskite structure and reveals the extent of the local polar regions created by this cation.

Item Type: Article
Additional Information: CAPLUS AN 2014:291447(Journal; Online Computer File)## TULIP Type: Articles/Papers (Journal) ##
Uncontrolled Keywords: local structure antiferroelec bismuth manganese nickel oxide commensurate incommensurate
Depositing User: Symplectic Admin
Date Deposited: 01 Aug 2016 16:02
Last Modified: 17 Oct 2023 01:59
DOI: 10.1021/cm4038439
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3002644
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