Materials Data on CsIrO3 by Materials Project

Abstract

CsIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Cs–O bond lengths are 2.89 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Ir5+ atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.