Materials Data on TiZnSnO4 by Materials Project

Abstract

TiZnSnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.94 Å) and two longer (2.66 Å) Zn–O bond lengths. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+, two equivalent Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded to one Ti4+ and three equivalent Sn2+ atoms to form a mixture of distorted edge and corner-sharing OTiSn3 trigonal pyramids.