Materials Data on LiPb3 by Materials Project

Abstract

LiPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Pb atoms to form LiPb12 cuboctahedra that share corners with four equivalent LiPb12 cuboctahedra, edges with eight equivalent LiPb12 cuboctahedra, edges with sixteen equivalent PbLi4Pb8 cuboctahedra, faces with four equivalent LiPb12 cuboctahedra, and faces with eight equivalent PbLi4Pb8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.44 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Li and eight Pb atoms to form distorted PbLi4Pb8 cuboctahedra that share corners with twelve equivalent PbLi4Pb8 cuboctahedra, edges with eight equivalent LiPb12 cuboctahedra, edges with eight equivalent PbLi4Pb8 cuboctahedra, faces with four equivalent LiPb12 cuboctahedra, and faces with ten equivalent PbLi4Pb8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.44 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Pb atoms.