Issue 43, 2022

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi2O6 as a model system

Abstract

We have used quantum chemical methods to study the structural principles and energetics of A-site ordered AA′B2O6 double perovskites. 33 combinations of A-site ordering and Glazer tilting have been systematically studied for the ferroelectric CaMnTi2O6 model system. The used approach was able to predict the correct combination of A-site ordering and tilting of octahedra in comparison to the experimentally known CaMnTi2O6. The energy differences between the various combinations of A-site ordering and tilt systems show a large variation of tens of kJ mol−1 per formula unit, which suggests that the methodology used here can be used as a starting point for making reliable predictions on the structures of yet unknown A-site ordered double perovskites. The energy differences due to A-site ordering and octahedral tilting were larger compared to the energy difference arising from ferroelectric distortion in CaMnTi2O6. The energy differences between various hypothetical double perovskite structures could be explained by studying their structural characteristics in detail. The relative energies are closely correlated with the Mn–O distances and Mn coordination in the studied structures.

Graphical abstract: Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi2O6 as a model system

Supplementary files

Article information

Article type
Paper
Submitted
14 Jul 2022
Accepted
12 Okt 2022
First published
13 Okt 2022
This article is Open Access
Creative Commons BY license

Dalton Trans., 2022,51, 16508-16516

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi2O6 as a model system

E. K. Albrecht and A. J. Karttunen, Dalton Trans., 2022, 51, 16508 DOI: 10.1039/D2DT02283D

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