Materials Data on LiNbCuO4 by Materials Project

Abstract

LiNbCuO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cu2+ atoms.