Materials Data on Li3V5O10 by Materials Project

Abstract

Li3V5O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.40+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids.