Materials Data on Sr2ScIrO6 by Materials Project

Abstract

Sr2ScIrO6 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 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.18 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Sc–O bond lengths are 2.09 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom.