Materials Data on Mg2MnIrO6 by Materials Project

Abstract

Mg2MnIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.48 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Mn3+, and one Ir5+ atom to form distorted corner-sharing OMg2MnIr trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Mn3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn3+, and one Ir5+ atom.