Materials Data on Mg2CoIrO6 by Materials Project

Abstract

Mg2IrCoO6 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 2.03–2.66 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.02 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There is four shorter (1.93 Å) and two longer (1.97 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Co3+ atom to form distorted corner-sharing OMg2CoIr trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Co3+ atom.