Unified approach for determining tetragonal tungsten bronze crystal structures

DOI10.1107/S2053273314003994MaRDI QIDQ2808936zbMATH OpenOpenAlexWikidataFDO

Authors M. Smirnov, P. Saint-Grégoire

Publication date 27 May 2016

Published in Acta Crystallographica. Section A (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1302.3692

zbMATH Keywords

phase transitionsrigid unit modestetragonal tungsten bronzes

Mathematics Subject Classification ID

Phase transitions (general) in equilibrium statistical mechanics (82B26) Statistical mechanics of crystals (82D25) Statistical mechanics of ferroelectrics (82D45)

Abstract: Tetragonal tungsten bronze (TTB) oxides are one of the most important classes of ferroelectrics. Many of these framework structures undergo ferroelastic transformations related to octahedron tilting deformations. Such tilting deformations are closely related to the Rigid Unit Modes (RUMs). This paper discusses the whole set of RUMs in an ideal TTB lattice and possible crystal structures which can emerge owing to the condensation of some of them. Analysis of available experimental data for the TTB-like niobates lends credence to the obtained theoretical predictions.

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