Materials Data on Mg2IrWO6 by Materials Project

Abstract

Mg2WIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.08 Å. 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 41–47°. There are a spread of W–O bond distances ranging from 1.97–2.07 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 41–47°. There are a spread of Ir–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one W4+, and one Ir4+ atom to form distorted corner-sharing OMg2IrW tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W4+, and one Ir4+ atom.