Materials Data on LiTiV2O6 by Materials Project

Abstract

LiTiV2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five 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 12–21°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four 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 12–14°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are six 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 equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one V+3.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent V+3.50+ atoms to form OLi2TiV2 square pyramids that share corners with four equivalent OLi2V3 square pyramids and edges with four OLi2TiV2 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms.