Continuous charge distribution models of ions in polar media. Part 3.—The effects of tetragonal and octahedral distortion

Abstract

In this paper the soft spherical charge distribution model of an ion introduced in Part 1 is modified to take into account tetragonal and octahedral distortion effects. These effects are associated with the solvation or coordination of an ion. The treatment introduced here therefore represents a generalization of the previous work. In particular, we find that a single charge distribution representation can be used both for cations and anions. The amount of tetragonal distortion introduced in each case is fixed by a simple relationship. For the alkali and alkaline earth cations and halide anions agreement with the experimental self energies is obtained.