Materials Data on Mg2NiIrO6 by Materials Project

Abstract

Mg2IrNiO6 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 2.05–2.73 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ir–O bond distances ranging from 1.94–1.99 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Ni3+ atom to form distorted corner-sharing OMg2NiIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Ni3+ atom.