HfBi crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to two equivalent Bi(2) and three equivalent Bi(1) atoms. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to two equivalent Bi(1) and five equivalent Bi(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1) and four equivalent Hf(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Hf(1) and five equivalent Hf(2) atoms.
HfBi crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to two equivalent Bi(2) and three equivalent Bi(1) atoms. Both Hf(1)-Bi(2) bond lengths are 2.89 Å. There are two shorter (3.02 Å) and one longer (3.07 Å) Hf(1)-Bi(1) bond length. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to two equivalent Bi(1) and five equivalent Bi(2) atoms. Both Hf(2)-Bi(1) bond lengths are 3.02 Å. There are a spread of Hf(2)-Bi(2) bond distances ranging from 3.08-3.22 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1) and four equivalent Hf(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Hf(1) and five equivalent Hf(2) atoms.