Materials Data on TiSnO4 by Materials Project

Abstract

TiSnO4 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 SnO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Ti–O bond lengths are 1.99 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.06 Å) and two longer (2.11 Å) Sn–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 Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn4+ atom.