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Issue 10, 2021
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Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}

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Abstract

We report four new A-site vacancy ordered thiocyanate double double perovskites, Image ID:d0sc06619b-t1.gif, A = K+, NH4+, CH3(NH3)+ (MeNH3+) and C(NH2)3+ (Gua+), including the first examples of thiocyanate perovskites containing organic A-site cations. We show, using a combination of X-ray and neutron diffraction, that the structure of these frameworks depends on the A-site cation, and that these frameworks possess complex vacancy-ordering patterns and cooperative octahedral tilts distinctly different from atomic perovskites. Density functional theory calculations uncover the energetic origin of these complex orders and allow us to propose a simple rule to predict favoured A-site cation orderings for a given tilt sequence. We use these insights, in combination with symmetry mode analyses, to show that these complex orders suggest a new route to non-centrosymmetric perovskites, and mean this family of materials could contain excellent candidates for piezo- and ferroelectric applications.

Graphical abstract: Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}

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Supplementary files

Article information


Submitted
03 Dec 2020
Accepted
15 Jan 2021
First published
15 Jan 2021

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2021,12, 3516-3525
Article type
Edge Article

Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}

J. Y. Lee, S. Ling, S. P. Argent, M. S. Senn, L. Cañadillas-Delgado and M. J. Cliffe, Chem. Sci., 2021, 12, 3516
DOI: 10.1039/D0SC06619B

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