Materials Data on Mg2CrIrO6 by Materials Project

Abstract

Mg2CrIrO6 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 2.04–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OMg2CrIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom.