Materials Data on LiTiV3O8 by Materials Project

LiTiV3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There is two shorter (1.91 Å) and four longer (2.00 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two V+3.67+ atoms.