HfBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent Bi(2) and eight equivalent Bi(1) atoms to form HfBi12 cuboctahedra that share corners with four equivalent Hf(1)Bi12 cuboctahedra, edges with eight equivalent Hf(1)Bi12 cuboctahedra, edges with sixteen equivalent Bi(1)Hf4Bi8 cuboctahedra, faces with four equivalent Hf(1)Bi12 cuboctahedra, and faces with eight equivalent Bi(1)Hf4Bi8 cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to four equivalent Hf(1), four equivalent Bi(1), and four equivalent Bi(2) atoms to form distorted BiHf4Bi8 cuboctahedra that share corners with twelve equivalent Bi(1)Hf4Bi8 cuboctahedra, edges with eight equivalent Hf(1)Bi12 cuboctahedra, edges with eight equivalent Bi(1)Hf4Bi8 cuboctahedra, faces with four equivalent Hf(1)Bi12 cuboctahedra, and faces with ten equivalent Bi(1)Hf4Bi8 cuboctahedra. In the second Bi site, Bi(2) is bonded in a square co-planar geometry to four equivalent Hf(1) and eight equivalent Bi(1) atoms.
HfBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent Bi(2) and eight equivalent Bi(1) atoms to form HfBi12 cuboctahedra that share corners with four equivalent Hf(1)Bi12 cuboctahedra, edges with eight equivalent Hf(1)Bi12 cuboctahedra, edges with sixteen equivalent Bi(1)Hf4Bi8 cuboctahedra, faces with four equivalent Hf(1)Bi12 cuboctahedra, and faces with eight equivalent Bi(1)Hf4Bi8 cuboctahedra. All Hf(1)-Bi(2) bond lengths are 3.27 Å. All Hf(1)-Bi(1) bond lengths are 3.51 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to four equivalent Hf(1), four equivalent Bi(1), and four equivalent Bi(2) atoms to form distorted BiHf4Bi8 cuboctahedra that share corners with twelve equivalent Bi(1)Hf4Bi8 cuboctahedra, edges with eight equivalent Hf(1)Bi12 cuboctahedra, edges with eight equivalent Bi(1)Hf4Bi8 cuboctahedra, faces with four equivalent Hf(1)Bi12 cuboctahedra, and faces with ten equivalent Bi(1)Hf4Bi8 cuboctahedra. All Bi(1)-Bi(1) bond lengths are 3.27 Å. All Bi(1)-Bi(2) bond lengths are 3.51 Å. In the second Bi site, Bi(2) is bonded in a square co-planar geometry to four equivalent Hf(1) and eight equivalent Bi(1) atoms.