Materials Data on Ti4Zn3SnO12 by Materials Project

Abstract

Ti4Zn3SnO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m 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, faces with two equivalent SnO12 cuboctahedra, and faces with six equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–O bond lengths are 1.93 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with four equivalent SnO12 cuboctahedra, corners with eight equivalent ZnO12 cuboctahedra, faces with two equivalent SnO12 cuboctahedra, faces with four equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Zn–O bond lengths. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sn–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ti4+, three equivalent Zn2+, and one Sn2+ atom.