Materials Data on Ti4Zn3SnO12 by Materials Project

Abstract

Ti4Zn3SnO12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. All Ti–O bond lengths are 1.99 Å. Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.06 Å. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Sn–O bond lengths are 2.69 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Zn2+, and one Sn2+ atom.