Materials Data on Sr5(IrO3)6 by Materials Project

Abstract

Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–O bond lengths are 3.27 Å. Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent IrO6 octahedra, and an edgeedge with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir+4.33+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sr2+ and two equivalent Ir+4.33+ atoms.