Materials Data on Li2CuNiO4 by Materials Project

Abstract

Li2NiCuO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 2.03–2.56 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (1.87 Å) and two longer (2.52 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Ni4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ni4+, and two equivalent Cu2+ atoms.