What is it about?

A great deal of data has been amassed on the changes in crystal structure of perovskite compounds (ABX3) brought about by raising the temperature or hydrostatic pressure, or by changing the chemical composition. These data are brought into a coherent whole by means of some novel modelling techniques.

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Why is it important?

Many thousands of researchers worldwide are involved in technological research and development that exploits synthetic perovskite compounds. Although much of the associated work on compositional development is empirically led, this paper shows how all the structural trends in perovskites with centrosymmetric structures can be rationalized and predicted by taking crystal structural data fully into account. The modelling techniques used have been made available as an EXCEL file in the supplementary material.


This paper gave me great pleasure to write. Having worked on perovskite structures earlier until ca. 1998, I was able to return to the field and review what other workers had written in the meantime. An overall consensus had been formed that group-theoretical and not crystal-chemical methods were the way forward for the structural modelling of perovskites. As a response to this consensus, a contrary case is made here for a crystal-chemical approach. This is based on extensive crystal structural data.

Professor Noel William Thomas
Hochschule Koblenz

Read the Original

This page is a summary of: Phase transitions and (p–T–X) behaviour of centrosymmetric perovskites: modelling with transformed crystallographic data, Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, January 2022, International Union of Crystallography, DOI: 10.1107/s2052520621012713.
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