Materials Data on LiVCuO4 by Materials Project

Abstract

LiCuVO4 is Spinel-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 CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.10 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2VCu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Cu2+ atom.