Hf3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to eight equivalent Hf(1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve equivalent Hf(1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. In the second Hf site, Hf(1) is bonded to eight Hf(1,1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. Bi(1) is bonded to twelve Hf(1,1) atoms to form BiHf12 cuboctahedra that share corners with six equivalent Bi(1)Hf12 cuboctahedra; corners with twelve Hf(1,1)Hf8Bi4 cuboctahedra; edges with eighteen Hf(1,1)Hf8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hf12 cuboctahedra; and faces with twelve Hf(1,1)Hf8Bi4 cuboctahedra.
Hf3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to eight equivalent Hf(1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve equivalent Hf(1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. There are a spread of Hf(1)-Hf(1) bond distances ranging from 3.08-3.25 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Hf(1)-Bi(1) bond lengths. In the second Hf site, Hf(1) is bonded to eight Hf(1,1) and four equivalent Bi(1) atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Hf8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Hf8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Hf8Bi4 cuboctahedra. There are a spread of Hf(1)-Hf(1) bond distances ranging from 3.08-3.25 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Hf(1)-Bi(1) bond lengths. Bi(1) is bonded to twelve Hf(1,1) atoms to form BiHf12 cuboctahedra that share corners with six equivalent Bi(1)Hf12 cuboctahedra; corners with twelve Hf(1,1)Hf8Bi4 cuboctahedra; edges with eighteen Hf(1,1)Hf8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hf12 cuboctahedra; and faces with twelve Hf(1,1)Hf8Bi4 cuboctahedra.