Materials Data on Li3Tl by Materials Project

Abstract

Li3Tl 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 Tl atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Tl4 tetrahedra. All Li–Li bond lengths are 2.89 Å. All Li–Tl bond lengths are 2.89 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Tl atoms. All Li–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to fourteen Li atoms.