Hybrid organic-inorganic perovskites ABX3 usually contain an organic cation A and an inorganic matrix formed from coordination octahedra [BX6], where B is a metal and X is a halogen. Predicting the formation of hybrid perovskite phases and modeling their structural parameters requires basic knowledge of the effective sizes (ionic radii) of the constituent components; however, the previously proposed approach to estimate the effective ionic radius of a particular organic cation A based on its molecular geometry apparently does not correspond to the hard spheres model, within the framework of which the vast majority of ionic radii systems and the main criteria for assessing the stability of perovskite structures were developed. To independently estimate the effective ionic radius of methylammonium CH3NH3+, which is a component of a number of perovskite structures, a scheme for modeling the lattice parameter of halide cubic perovskites ABX3 was developed by using multiple linear regression analysis based on the effective ionic radii of inorganic components with the corresponding coordination numbers intrinsic for perovskites. Using the found direct and inverse correlations between the effective ionic radius of the cation A and the cubic lattice parameter of perovskite, as well as numerical data of the lattice parameters of the known cubic hybrid perovskite phases (CH3NH3)PbCl3 and (CH3NH3)PbBr3, the value of the effective ionic radius of methylammonium CH3NH3+ was first estimated as ~1.9 Å, which is significantly different from the value of 2.17 Å obtained within the framework of the approach based on the molecular geometry.
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