Synthesis, Structure, and Theoretical Investigations of an Alkaline Earth Vanadate Oxide Compound (Ca4V4O14): Electronic, Optical, and Chemical Bond Properties

Abstract

One novel purely inorganic d0 polyoxovanadate compound Ca4V4O14 (1) was obtained and characterized structurally. The chain-like [V4O14]8– anion, built up from distorted VO5 trigonal bipyramids and VO4 tetrahedras is rarely observed. The reason for structural distortions is ascribed to the second-order Jahn-Teller effect. The band structure, the density of states, linear optical response functions, the dielectric constants of the static case ϵ(0), and refractive indexes were calculated by the density functional theory method. The nature of the V–O and Ca–O bonds, and of the electronic absorption peak are discussed in detail.