Materials Data on VBiO5 by Materials Project

Abstract

BiOVO4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two BiOVO4 sheets oriented in the (0, 0, 1) direction. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.90 Å. Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra and edges with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom.