Materials Data on Sr2CeIrO6 by Materials Project

Abstract

Sr2CeIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.97 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Ce–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ce3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ce3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ce3+, and one Ir5+ atom.