Materials Data on Mg2TiIrO6 by Materials Project

Abstract

Mg2TiIrO6 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 2.06–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.96 Å) and two longer (2.02 Å) Ti–O bond length. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ir–O bond distances ranging from 2.00–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one Ir4+ atom to form distorted corner-sharing OMg2TiIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Ti4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Ti4+, and one Ir4+ atom.