Materials Data on Li6Bi2B4SO16 by Materials Project

Abstract

Li6B4Bi2SO16 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Li–O bond distances ranging from 2.13–2.41 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. Bi4+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent LiO6 octahedra. All Bi–O bond lengths are 2.29 Å. S6+ 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 B3+, and one Bi4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids.