Materials Data on TiVO4 by Materials Project

Abstract

VTiO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ti–O bond lengths are 1.98 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V4+ atoms.