Hf3NiSb7 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(5), one Sb(6), two equivalent Sb(3), two equivalent Sb(4), and two equivalent Sb(7) atoms. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to one Ni(1), one Sb(5), two equivalent Sb(4), two equivalent Sb(6), and three equivalent Sb(2) atoms. In the third Hf site, Hf(3) is bonded in a 8-coordinate geometry to one Ni(1), one Sb(6), two equivalent Sb(1), two equivalent Sb(5), and three equivalent Sb(3) atoms. Ni(1) is bonded in a 8-coordinate geometry to one Hf(2), one Hf(3), one Sb(4), one Sb(7), two equivalent Sb(1), and two equivalent Sb(2) atoms. There are seven inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), and two equivalent Hf(3) atoms. In the second Sb site, Sb(6) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(3), and two equivalent Hf(2) atoms. In the third Sb site, Sb(7) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Ni(1) atom. In the fourth Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Hf(1), two equivalent Hf(3), and two equivalent Ni(1) atoms. In the fifth Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Hf(2) and two equivalent Ni(1) atoms. In the sixth Sb site, Sb(3) is bonded in a 5-coordinate geometry to two equivalent Hf(1) and three equivalent Hf(3) atoms. In the seventh Sb site, Sb(4) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one Ni(1) atom.
Hf3NiSb7 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(5), one Sb(6), two equivalent Sb(3), two equivalent Sb(4), and two equivalent Sb(7) atoms. The Hf(1)-Sb(1) bond length is 3.06 Å. The Hf(1)-Sb(5) bond length is 3.16 Å. The Hf(1)-Sb(6) bond length is 3.00 Å. Both Hf(1)-Sb(3) bond lengths are 3.09 Å. Both Hf(1)-Sb(4) bond lengths are 2.98 Å. Both Hf(1)-Sb(7) bond lengths are 3.10 Å. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to one Ni(1), one Sb(5), two equivalent Sb(4), two equivalent Sb(6), and three equivalent Sb(2) atoms. The Hf(2)-Ni(1) bond length is 3.37 Å. The Hf(2)-Sb(5) bond length is 3.02 Å. Both Hf(2)-Sb(4) bond lengths are 2.98 Å. Both Hf(2)-Sb(6) bond lengths are 2.96 Å. There are two shorter (2.96 Å) and one longer (3.00 Å) Hf(2)-Sb(2) bond length. In the third Hf site, Hf(3) is bonded in a 8-coordinate geometry to one Ni(1), one Sb(6), two equivalent Sb(1), two equivalent Sb(5), and three equivalent Sb(3) atoms. The Hf(3)-Ni(1) bond length is 3.30 Å. The Hf(3)-Sb(6) bond length is 3.00 Å. Both Hf(3)-Sb(1) bond lengths are 2.96 Å. Both Hf(3)-Sb(5) bond lengths are 3.01 Å. There are two shorter (3.01 Å) and one longer (3.15 Å) Hf(3)-Sb(3) bond length. Ni(1) is bonded in a 8-coordinate geometry to one Hf(2), one Hf(3), one Sb(4), one Sb(7), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Ni(1)-Sb(4) bond length is 2.74 Å. The Ni(1)-Sb(7) bond length is 2.58 Å. Both Ni(1)-Sb(1) bond lengths are 2.63 Å. Both Ni(1)-Sb(2) bond lengths are 2.61 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), and two equivalent Hf(3) atoms. In the second Sb site, Sb(6) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(3), and two equivalent Hf(2) atoms. In the third Sb site, Sb(7) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Ni(1) atom. In the fourth Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Hf(1), two equivalent Hf(3), and two equivalent Ni(1) atoms. In the fifth Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Hf(2) and two equivalent Ni(1) atoms. In the sixth Sb site, Sb(3) is bonded in a 5-coordinate geometry to two equivalent Hf(1) and three equivalent Hf(3) atoms. In the seventh Sb site, Sb(4) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one Ni(1) atom.