Materials Data on Li2Ti3VO8 by Materials Project
Li2Ti3VO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All V–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids.