Materials Data on Li4V3O8 by Materials Project

Abstract

Li4V3O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Li–O bond lengths are 2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.89 Å) and three longer (2.10 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Li–O bond lengths are 2.07 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with four LiO6 octahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with nine equivalent OLi3V2 square pyramids, corners with three equivalent OLiV3 trigonal pyramids, and edges with three equivalent OLi3V2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form distorted OLi3V2 square pyramids that share corners with six equivalent OLi3V2 square pyramids, corners with three equivalent OLiV3 trigonal pyramids, edges with six equivalent OLi3V2 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid.