Materials Data on TiZn2WO6 by Materials Project

Abstract

TiWZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of W–O bond distances ranging from 2.04–2.12 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one W4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one W4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to one Ti4+, one W4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OTiZn2W tetrahedra.