Materials Data on BiPd6Pb by Materials Project

Abstract

Pd6PbBi is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with eight equivalent PbPd12 cuboctahedra, edges with sixteen equivalent PdBi2Pd8Pb2 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Bi bond lengths are 2.92 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with eight equivalent BiPd12 cuboctahedra, edges with sixteen equivalent PdBi2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Pb bond lengths are 2.92 Å. In the third Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with twelve equivalent PdBi2Pd8Pb2 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with four equivalent BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. Both Pd–Pb bond lengths are 2.92 Å. Both Pd–Bi bond lengths are 2.92 Å. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdPd8Pb4 cuboctahedra. Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PbPd12 cuboctahedra, edges with twenty-four PdPd8Pb4 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra.