Materials Data on Li6V2B4SO16 by Materials Project

Abstract

Li6V2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–80°. There are a spread of Li–O bond distances ranging from 2.11–2.42 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share edges with six equivalent LiO6 octahedra. All V–O bond lengths are 1.96 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S4+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one S4+ atom to form distorted edge-sharing OLi3S trigonal pyramids.