LiZr2Pb crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Zr(1) atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, corners with twelve equivalent Pb(1)Zr6 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Pb(1)Zr6 cuboctahedra. Zr(1) is bonded to three equivalent Li(1), six equivalent Zr(1), and three equivalent Pb(1) atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent Li(1)Zr6 cuboctahedra, corners with six equivalent Pb(1)Zr6 cuboctahedra, corners with eighteen equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with six equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, and faces with eight equivalent Zr(1)Li3Zr6Pb3 cuboctahedra. Pb(1) is bonded to six equivalent Zr(1) atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent Li(1)Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Li(1)Zr6 cuboctahedra.
LiZr2Pb crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Zr(1) atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, corners with twelve equivalent Pb(1)Zr6 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Pb(1)Zr6 cuboctahedra. All Li(1)-Zr(1) bond lengths are 3.21 Å. Zr(1) is bonded to three equivalent Li(1), six equivalent Zr(1), and three equivalent Pb(1) atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent Li(1)Zr6 cuboctahedra, corners with six equivalent Pb(1)Zr6 cuboctahedra, corners with eighteen equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with six equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, and faces with eight equivalent Zr(1)Li3Zr6Pb3 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 3.24 Å. All Zr(1)-Pb(1) bond lengths are 3.19 Å. Pb(1) is bonded to six equivalent Zr(1) atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent Li(1)Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Li(1)Zr6 cuboctahedra.