Materials Data on LiCuO by Materials Project

Abstract

LiCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with twelve equivalent LiO4 tetrahedra, and edges with six equivalent CuO4 tetrahedra. All Li–O bond lengths are 2.14 Å. Cu1+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with twelve equivalent CuO4 tetrahedra, and edges with six equivalent LiO4 tetrahedra. All Cu–O bond lengths are 2.14 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Cu1+ atoms.