Hf3Sb crystallizes in the tetragonal I-4 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. In the second Hf site, Hf(3) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. In the third Hf site, Hf(2) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to two equivalent Hf(3), three equivalent Hf(2), and four equivalent Hf(1) atoms.
Hf3Sb crystallizes in the tetragonal I-4 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. There are a spread of Hf(1)-Sb(1) bond distances ranging from 2.90-2.93 Å. In the second Hf site, Hf(3) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. There is one shorter (2.90 Å) and one longer (3.05 Å) Hf(3)-Sb(1) bond length. In the third Hf site, Hf(2) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. There are a spread of Hf(2)-Sb(1) bond distances ranging from 2.86-3.06 Å. Sb(1) is bonded in a 9-coordinate geometry to two equivalent Hf(3), three equivalent Hf(2), and four equivalent Hf(1) atoms.