Materials Data on TaTiO4 by Materials Project

Abstract

TiTaO4 is Rutile-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 TaO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.01 Å) and two longer (2.06 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–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 Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta4+ atom.