Materials Data on LiVFeO4 by Materials Project

Abstract

LiFeVO4 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 FeO4 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 2.05–2.20 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO4 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 1.87–2.06 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V5+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Fe2+ atom.