Materials Data on Mg2SnIrO6 by Materials Project

Abstract

Mg2IrSnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.02 Å) and two longer (2.07 Å) Ir–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.08 Å) and two longer (2.15 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir4+, and one Sn4+ atom to form distorted corner-sharing OMg2SnIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ir4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ir4+, and one Sn4+ atom.