Materials Data on Li3Ti3VO8 by Materials Project

Abstract

Li3Ti3VO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.15 Å) and four longer (2.19 Å) Li–O bond lengths. Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.03 Å) and two longer (2.07 Å) Ti–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All V–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.33+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi2Ti2V square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti+3.33+, and one V3+ atom to form OLi2Ti2V square pyramids that share corners with nine equivalent OLi2Ti2V square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi2Ti2V square pyramids.