DOE OSTI2019
Li2PdPb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Pb atoms to form distorted LiPd4Pb6 tetrahedra that share corners with six equivalent LiPd4Pb6 tetrahedra, edges with twelve equivalent LiPd6Pb4 tetrahedra, and faces with sixteen LiPd4Pb6 tetrahedra. All Li–Pd bond lengths are 2.84 Å. All Li–Pb bond lengths are 3.28 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Pb atoms to form distorted LiPd6Pb4 tetrahedra that share corners with six equivalent LiPd6Pb4 tetrahedra, edges with twelve equivalent LiPd4Pb6 tetrahedra, and faces with sixteen LiPd4Pb6 tetrahedra. All Li–Pd bond lengths are 3.28 Å. All Li–Pb bond lengths are 2.84 Å. Pd is bonded in a 4-coordinate geometry to ten Li and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.84 Å. Pb is bonded in a 4-coordinate geometry to ten Li and four equivalent Pd atoms.