NiAlHf crystallizes in the hexagonal P-62m space group. Hf(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Hf(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Hf(1) and three equivalent Al(1) atoms. Al(1) is bonded in a 10-coordinate geometry to six equivalent Hf(1), two equivalent Ni(1), and two equivalent Ni(2) atoms.
NiAlHf crystallizes in the hexagonal P-62m space group. Hf(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. The Hf(1)-Ni(2) bond length is 2.80 Å. All Hf(1)-Ni(1) bond lengths are 2.68 Å. There are two shorter (2.89 Å) and four longer (2.98 Å) Hf(1)-Al(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Hf(1) and six equivalent Al(1) atoms. All Ni(2)-Al(1) bond lengths are 2.41 Å. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Hf(1) and three equivalent Al(1) atoms. All Ni(1)-Al(1) bond lengths are 2.61 Å. Al(1) is bonded in a 10-coordinate geometry to six equivalent Hf(1), two equivalent Ni(1), and two equivalent Ni(2) atoms.