Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis

Abstract

Topological analysis of the electron density of hybrid perovskites with different transition metal atoms indicates that the variation in the cell size depends on the extent of charge transfer from metal to oxygen rather than on the identity of the transition metal atom alone. The metal–oxygen interaction is less polarized and thus a greater covalent vs. ionic contribution is expected along the first row transition metal series.