Electron density distribution in crystals with potassium perchlorate structure

Abstract

Within the theory of local electron density functional, the difference densities in crystals of perchlorates, perbromates, and sulfates of metals with potassium perchlorate structure are calculated by the sublattice method. It is shown that the difference-density distribution qualitatively coincides with the experimental deformation-density distribution. Oxygen atoms in nonequivalent crystallographic positions exhibit a different character of electron charge redistribution, which results in their different charge states and different forces of chemical bonding in molecular anions. The mechanisms of charge redistribution in sulfates differ qualitatively from those for perchlorates.