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Issue 46, 2016
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Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites

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Abstract

We introduce columnar shifts—collective rigid-body translations—as a structural degree of freedom relevant to the phase behaviour of molecular perovskites ABX3 (X = molecular anion). Like the well-known octahedral tilts of conventional perovskites, shifts also preserve the octahedral coordination geometry of the B-site cation in molecular perovskites, and so are predisposed to influencing the low-energy dynamics and displacive phase transitions of these topical systems. We present a qualitative overview of the interplay between shift activation and crystal symmetry breaking, and introduce a generalised terminology to allow characterisation of simple shift distortions, drawing analogy to the “Glazer notation” for octahedral tilts. We apply our approach to the interpretation of a representative selection of azide and formate perovskite structures, and discuss the implications for functional exploitation of shift degrees of freedom in negative thermal expansion materials and hybrid ferroelectrics.

Graphical abstract: Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites

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Article information


Submitted
18 Aug 2016
Accepted
20 Oct 2016
First published
20 Oct 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 31881-31894
Article type
Paper

Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites

H. L. B. Boström, J. A. Hill and A. L. Goodwin, Phys. Chem. Chem. Phys., 2016, 18, 31881
DOI: 10.1039/C6CP05730F

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