Materials Data on Li3Bi by Materials Project

Abstract

Li3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Bi4 tetrahedra. All Li–Li bond lengths are 2.92 Å. All Li–Bi bond lengths are 2.92 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Bi atoms. All Li–Bi bond lengths are 3.37 Å. Bi is bonded in a body-centered cubic geometry to fourteen Li atoms.