Materials Data on InCuO3 by Materials Project

Abstract

CuInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.89 Å. In3+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All In–O bond lengths are 2.68 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu3+ and four equivalent In3+ atoms.