DOI: 10.17188/1293733
title: Materials Data on Li3Ti2V3O10 by Materials Project

description: Li3Ti2V3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 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 6–14°. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and three V3+ atoms to form a mixture of edge and corner-sharing OLiTiV3 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi3Ti2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three V3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, one Ti4+, and two V3+ atoms to form OLi2TiV2 square pyramids that share corners with six OLi3Ti2 square pyramids and edges with seven OLiTiV3 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, and one V3+ atom to form a mixture of edge and corner-sharing OLi3TiV square pyramids.