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. 2023 Feb 21;14(13):3531–3540. doi: 10.1039/d2sc06861c

DFT predicted relative energies between the experimental post-perovskite phase (CsM(NCS)3 = pPv) and the two known AM(NCS)3 perovskite structure-types: CsCd(NCS)3 = Cs[Cd]; (NH4)2NiCd(NCS)6 = NH4[NiCd]. The perovskite structures were generated by swapping the A site cation for Cs+ and the B site cation(s) by the appropriate transition metal.

M2+ E(pPv)a E(Cs[Cd])a E(NH4[NiCd])a
Ni 0.0 +90.8 +177.3
Mn 0.0 +84.8 +137.0
Co 0.0 +286.7 +114.5
a

(meV per formula unit).