Materials Data on Ca2SnIrO6 by Materials Project

Abstract

Ca2IrSnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.80 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 33–35°. All Ir–O bond lengths are 2.04 Å. 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 33–35°. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir4+, and one Sn4+ atom to form distorted corner-sharing OCa2SnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir4+, and one Sn4+ atom.