Materials Data on ThCuO3 by Materials Project

Abstract

ThCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Th–O bond lengths are 2.74 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Cu2+ atoms.