Materials Data on Ca2VIrO6 by Materials Project

Abstract

Ca2VIrO6 is Orthorhombic Perovskite-derived structured and 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 2.32–2.70 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.91 Å) and four longer (1.93 Å) V–O bond length. Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one V5+, and one Ir3+ atom to form distorted corner-sharing OCa2VIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V5+, and one Ir3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V5+, and one Ir3+ atom.