Theoretical study of local lattice structure of (FeOF5)4− cluster in diamagnetic pervoskite RbCdF3

Abstract

A theoretical method for studying the local structure of a doped system has been established on the basis of a 252 × 252 complete energy matrix in a tetragonal ligand-field. By analysing the EPR spectrum of an (FeOF5)4− cluster in diamagnetic perovskites RbCdF3, the local structure parameters R 1 and R 2 of RbCdF3 crystal, doped with iron ion, has been determined using a more sensitive (FeOF5)4− than (FeF6)3− cluster as a probe. The calculations can be reasonably explained by electrostatic interaction and simultaneously can provide a satisfactory explanation of the large EPR parameter.