Materials Data on TiZn2IrO6 by Materials Project

Abstract

TiIrZn2O6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ir–O bond distances ranging from 2.00–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OTiZn2Ir tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom.