Materials Data on Li4V3O8 by Materials Project

Li4V3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five 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 12°. All Li–O bond lengths are 2.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.88 Å) and three longer (2.10 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. All Li–O bond lengths are 2.05 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.90 Å) and three longer (2.09 Å) Li–O bond length. In the fifth 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 2.21 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 1.95–2.00 Å. There are four 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 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, and edges with three equivalent OLi3V2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 trigonal bipyramids that share corners with six OLi3V2 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, edges with six OLi3V2 trigonal bipyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the third 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 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, and edges with three equivalent OLi3V2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 trigonal bipyramids that share corners with six OLi3V2 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, edges with six OLi3V2 trigonal bipyramids, and an edgeedge with one OLiV3 trigonal pyramid.