Materials Data on Li7Pb2 by Materials Project

Abstract

Li7Pb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Pb atoms. There are two shorter (2.79 Å) and six longer (2.88 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.41 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. All Li–Pb bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 1-coordinate geometry to four equivalent Pb atoms. There are one shorter (2.92 Å) and three longer (3.18 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded to three equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi3Pb4 tetrahedra. There are one shorter (2.91 Å) and three longer (2.98 Å) Li–Pb bond lengths. Pb is bonded in a 8-coordinate geometry to fourteen Li atoms.