Local structure of a pure Bi A site polar perovskite revealed by pair distribution function analysis and reverse Monte Carlo modeling: correlated off-axis displacements in a rhombohedral material

Journal of the American Chemical Society
Samantha Y ChongMatthew J Rosseinsky

Abstract

Perovskite oxides with Bi(3+) on the A site are of interest as candidate replacements for lead-based piezoelectric ceramics. Current understanding of the chemical factors permitting the synthesis of ambient-pressure-stable perovskite oxides with Bi(3+) on the A site is limited to information derived from average structures. The local structure of the lead-free ferroelectric perovskite Bi(Ti(3/8)Fe(2/8)Mg(3/8))O(3) is studied by reverse Monte Carlo (RMC) modeling of neutron scattering data. The resultant model is consistent with the structure derived from diffraction but reveals key extra structural features due to correlated local displacements that are inaccessible from the average unit cell. The resulting structural picture emphasizes the need to combine symmetry-averaged long-range and local analysis of the structures of compositionally complex, substitutionally disordered functional materials. Local correlation of the off-axis displacements of the A site cation produces monoclinic domains consistent with the existence of displacement directions other than R (<111>(p)) or T (<100>(p)). The Bi displacements are correlated ferroelectrically both in the polar direction and orthogonal to it, providing evidence of the presence of...Continue Reading

References

Jun 16, 2005·Journal of the American Chemical Society·Masaki AzumaMikio Takano
Oct 6, 2005·Journal of the American Chemical Society·Helen HughesMatthew J Rosseinsky
Oct 12, 2007·Angewandte Chemie·Craig A BridgesMatthew J Rosseinsky
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Citations

Mar 24, 2017·Physical Chemistry Chemical Physics : PCCP·Xingxing XiaoAnke Weidenkaff
May 13, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Wenjuan ZhangXianran Xing
Dec 23, 2020·Journal of the American Chemical Society·Bo JiangKatharine Page
Dec 10, 2016·Inorganic Chemistry·Alexei A Belik
Feb 13, 2015·Chemistry of Materials : a Publication of the American Chemical Society·Robert J SzczecinskiMatthew J Rosseinsky

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