Materials Data on Zn2IrWO6 by Materials Project

Abstract

WIrZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of W–O bond distances ranging from 1.97–2.09 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ir–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one W4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2IrW tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W4+, one Ir4+, and one Zn2+ atom.