Ni20AlB14 crystallizes in the cubic Fm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one Al(1), two equivalent B(1), and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. Al(1) is bonded in a cuboctahedral geometry to twelve equivalent Ni(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent B(2) atoms.
Ni20AlB14 crystallizes in the cubic Fm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one Al(1), two equivalent B(1), and two equivalent B(2) atoms. The Ni(1)-Al(1) bond length is 2.52 Å. Both Ni(1)-B(1) bond lengths are 2.13 Å. Both Ni(1)-B(2) bond lengths are 2.05 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. All Ni(2)-B(1) bond lengths are 2.13 Å. All Ni(2)-B(2) bond lengths are 2.26 Å. Al(1) is bonded in a cuboctahedral geometry to twelve equivalent Ni(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent B(2) atoms. All B(2)-B(2) bond lengths are 1.81 Å.