Materials Data on Ca2IrPtO6 by Materials Project

Abstract

Ca2IrPtO6 crystallizes in the monoclinic C2/m 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 2.31–2.53 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent PtO6 octahedra and edges with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent IrO6 octahedra and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.05 Å) and four longer (2.08 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pt4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted OCa3Ir2 square pyramids that share corners with two equivalent OCa3Ir2 square pyramids, corners with four equivalent OCa2IrPt tetrahedra, edges with five equivalent OCa3Ir2 square pyramids, and edges with three equivalent OCa2IrPt tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Ir4+, and one Pt4+ atom to form distorted OCa2IrPt tetrahedra that share corners with four equivalent OCa3Ir2 square pyramids, corners with four equivalent OCa2IrPt tetrahedra, and edges with three equivalent OCa3Ir2 square pyramids.