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DOE OSTI2020

Materials Data on CuNiO2 by Materials Project

NiCuO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m 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 octahedra tilt angles range from 5–6°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. 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 octahedra tilt angles range from 5–6°. There are two shorter (1.97 Å) and four longer (2.26 Å) Cu–O bond lengths. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuNiO2 by Materials Project

NiCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Ni–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to three equivalent Ni2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu2Ni3 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuNiO2 by Materials Project

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°.

36 MATERIALS SCIENCE↗