Materials Data on Mg2VIrO6 by Materials Project

Abstract

Mg2VIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.65 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of V–O bond distances ranging from 1.90–1.96 Å. Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one Ir3+ atom to form distorted corner-sharing OMg2VIr trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one V5+, and one Ir3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one V5+, and one Ir3+ atom.