Controlling multiple orderings in metal thiocyanate molecular perovskites A x {Ni[Bi(SCN)6]}.
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ABSTRACT: We report four new A-site vacancy ordered thiocyanate double double perovskites, , 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 c
SUBMITTER: Lee JY
PROVIDER: S-EPMC8179531 | biostudies-literature | 2021 Jan
REPOSITORIES: biostudies-literature
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