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Hf3Pb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a distorted see-saw-like geometry to four equivalent Pb atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Hf–Pb bond lengths. Pb is bonded to twelve equivalent Hf atoms to form a mixture of corner and face-sharing PbHf12 cuboctahedra.
Hf3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve equivalent HfHf8Pb4 cuboctahedra, edges with eight equivalent HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf12 cuboctahedra, faces with four equivalent PbHf12 cuboctahedra, and faces with ten equivalent HfHf8Pb4 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.23 Å) Hf–Hf bond lengths. All Hf–Pb bond lengths are 3.23 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Pb atoms. All Hf–Pb bond lengths are 3.09 Å. Pb is bonded to twelve Hf atoms to form PbHf12 cuboctahedra that share corners with four equivalent PbHf12 cuboctahedra, edges with eight equivalent PbHf12 cuboctahedra, edges with sixteen equivalent HfHf8Pb4 cuboctahedra, faces with four equivalent PbHf12 cuboctahedra, and faces with eight equivalent HfHf8Pb4 cuboctahedra.