Materials Data on Li3Pb by Materials Project

Abstract

Li3Pb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. All Li–Pb bond lengths are 2.90 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to eight equivalent Li and six equivalent Pb atoms. There are four shorter (3.33 Å) and two longer (3.38 Å) Li–Pb bond lengths. Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.