Materials Data on TiMoO4 by Materials Project

Abstract

TiMoO4 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 MoO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ti–O bond length. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Mo4+ atom.