Noncentrosymmetric Manganese Bismuth Thiocyanate Perovskites

Abstract Symmetry-lowering orderings in perovskites can produce a wide range of functions. Thiocyanate based perovskites, AM(SCN)3, have orderings distinct from those of the atomic oxides, enabling new functional behavior. We report four new defect-ordered manganese thiocyanate perovskites K{Mn[Bi(SCN)6]},NH4{Mn[Bi(SCN)6]}·18H2O,Cs{Mn[Bi(SCN)6]}·18H2O, and Gua6{Mn9[Bi(SCN)6]8}·6H2O, and solve their structures using a combination of powder X-ray, single crystal X-ray, single crystal electron and single-crystal neutron diffraction combined with solid-state 1H, 13C, and 133Cs MAS NMR. These frameworks each adopt a structure distinct from both previously reported thiocyanates, and other molecular and atomic perovskites. These noncentrosymmetric thiocyanate perovskites demonstrate how frustration between octahedral tilts and A-site ordering can produce complex function.

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Publication Details

Journal
Chemistry of Materials
Published
2026-10-08
DOI
https://doi.org/10.1021/acs.chemmater.6c02127
Primary Topic
Perovskite Materials and Applications
Type
article
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article

Noncentrosymmetric Manganese Bismuth Thiocyanate Perovskites

Laura Cañadillas‐Delgado, Óscar Fabelo, Matthew J. Cliffe, Elodie Salager et al.
Chemistry of Materials
Perovskite Materials and Applications
article

Noncentrosymmetric Manganese Bismuth Thiocyanate Perovskites

Laura Cañadillas‐Delgado, Óscar Fabelo, Matthew J. Cliffe, Elodie Salager, Dominik J. Kubicki, J.P. Tidey, Benjamin B. Duff, Stephen P. Argent, Madeleine Geers
article en

Abstract

Abstract Symmetry-lowering orderings in perovskites can produce a wide range of functions. Thiocyanate based perovskites, AM(SCN)3, have orderings distinct from those of the atomic oxides, enabling new functional behavior. We report four new defect-ordered manganese thiocyanate perovskites K{Mn[Bi(SCN)6]},NH4{Mn[Bi(SCN)6]}·18H2O,Cs{Mn[Bi(SCN)6]}·18H2O, and Gua6{Mn9[Bi(SCN)6]8}·6H2O, and solve their structures using a combination of powder X-ray, single crystal X-ray, single crystal electron and single-crystal neutron diffraction combined with solid-state 1H, 13C, and 133Cs MAS NMR. These frameworks each adopt a structure distinct from both previously reported thiocyanates, and other molecular and atomic perovskites. These noncentrosymmetric thiocyanate perovskites demonstrate how frustration between octahedral tilts and A-site ordering can produce complex function.

Chemistry of Materials
Uppsala University (SE), University of Nottingham (GB), University of Cambridge (GB), University of Manchester (GB), University of Warwick (GB), Institut Laue-Langevin (FR), Conditions Extrêmes et Matériaux Haute Température et Irradiation (FR), University of Birmingham (GB)
Openalex Percentile: Top 23%
Perovskite Materials and Applications
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Noncentrosymmetric Manganese Bismuth Thiocyanate Perovskites — Laura Cañadillas‐Delgado, Óscar Fabelo, et al. · Chemistry of Materials (2026) | TGRS Research Map | TGRS