| Abstract: | The functional dependence of the position of Phillips' bond charge on the ionicity of the chemical bond is investigated. The bond charge shift from the centre of the nearest-neighbour distance towards the anion is found to be proportional to the square root of the ionicity, at least for small ionicities. The bond charge position in relation to the anion core and the resulting repulsion between valence and core electrons favour the octahedral coordination in substances with an ionicity higher than a critical value. |
