Materials Data on Li3B by Materials Project

Abstract

Li3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Li1+ and four equivalent B3- atoms to form LiLi4B4 tetrahedra that share corners with eight equivalent LiLi8B4 cuboctahedra, corners with eight equivalent LiLi4B4 tetrahedra, edges with four equivalent LiLi8B4 cuboctahedra, edges with twelve equivalent LiLi4B4 tetrahedra, and faces with six equivalent LiLi4B4 tetrahedra. All Li–Li bond lengths are 2.45 Å. All Li–B bond lengths are 2.45 Å. In the second Li1+ site, Li1+ is bonded to eight equivalent Li1+ and four equivalent B3- atoms to form LiLi8B4 cuboctahedra that share corners with four equivalent LiLi8B4 cuboctahedra, corners with sixteen equivalent LiLi4B4 tetrahedra, edges with eight equivalent LiLi8B4 cuboctahedra, edges with eight equivalent LiLi4B4 tetrahedra, and faces with four equivalent LiLi8B4 cuboctahedra. All Li–B bond lengths are 2.78 Å. B3- is bonded in a body-centered cubic geometry to twelve Li1+ atoms.