Materials Data on Ti4ZnO8 by Materials Project

Abstract

Ti4ZnO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 2.09 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Zn–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.50+ atoms.