Materials Data on Li2TiV3O8 by Materials Project

Abstract

Li2TiV3O8 crystallizes in the monoclinic C2/m 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 LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.19–2.23 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There is four shorter (1.96 Å) and two longer (1.98 Å) V–O bond length. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.06 Å) and four longer (2.07 Å) V–O bond lengths. There are three 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+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with five equivalent OLi2V3 square pyramids and edges with four equivalent OLi2TiV2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent V+3.33+ atoms to form OLi2TiV2 square pyramids that share corners with five equivalent OLi2TiV2 square pyramids and edges with four equivalent OLi2V3 square pyramids.