Materials Data on Mg2CuIrO6 by Materials Project

Abstract

Mg2IrCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.72 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–O bond distances ranging from 2.00–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OMg2CuIr trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ir5+, and one Cu3+ atom.