Materials Data on Li3V5O12 by Materials Project

Abstract

Li3V5O12 is Esseneite-derived structured and crystallizes in the monoclinic C2 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 distorted LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.57 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.71 Å. There are three inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the second V+4.20+ site, V+4.20+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of V–O bond distances ranging from 1.76–1.87 Å. In the third V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V+4.20+ atom. In the third O2- site, O2- is bonded to two Li1+ and two V+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+4.20+ atoms.