Materials Data on SrIrO3 by Materials Project

Abstract

SrIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Sr–O bond lengths are 2.83 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.