Materials Data on CoCu2O3 by Materials Project

Abstract

CoCu2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 2.07–2.16 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five equivalent CuO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 2.07–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and five equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCoCu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Co2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCo4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.