Materials Data on TiSnO4 by Materials Project

Abstract

TiSnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent SnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ti–O bond lengths. Sn4+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent SnO6 pentagonal pyramids and edges with four equivalent TiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.15 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn4+ atom.