Materials Data on Ca2IrWO6 by Materials Project

Abstract

Ca2WIrO6 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 2.31–2.88 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are two shorter (1.98 Å) and four longer (2.03 Å) W–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one W4+, and one Ir4+ atom to form distorted corner-sharing OCa2IrW tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W4+, and one Ir4+ atom.