Materials Data on CuNiO2 by Materials Project

Abstract

NiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.09 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Cu–O bond lengths are 2.14 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.