Materials Data on LiVO3 by Materials Project

LiVO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of V–O bond distances ranging from 1.86–1.94 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of V–O bond distances ranging from 1.85–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms.