NdNiAl4 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent Al(2), four equivalent Al(1), and six equivalent Al(3) atoms. Ni(1) is bonded in a 7-coordinate geometry to two equivalent Nd(1), one Al(2), and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to four equivalent Nd(1), two equivalent Al(3), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to three equivalent Nd(1), one Ni(1), and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Nd(1), three equivalent Ni(1), and one Al(1) atom.
NdNiAl4 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent Al(2), four equivalent Al(1), and six equivalent Al(3) atoms. Both Nd(1)-Ni(1) bond lengths are 3.30 Å. There is one shorter (3.02 Å) and two longer (3.33 Å) Nd(1)-Al(2) bond lengths. All Nd(1)-Al(1) bond lengths are 3.20 Å. There are four shorter (3.12 Å) and two longer (3.33 Å) Nd(1)-Al(3) bond lengths. Ni(1) is bonded in a 7-coordinate geometry to two equivalent Nd(1), one Al(2), and six equivalent Al(3) atoms. The Ni(1)-Al(2) bond length is 2.30 Å. There are two shorter (2.39 Å) and four longer (2.50 Å) Ni(1)-Al(3) bond lengths. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to four equivalent Nd(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Al(1)-Al(3) bond lengths are 3.04 Å. All Al(1)-Al(2) bond lengths are 2.91 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to three equivalent Nd(1), one Ni(1), and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Nd(1), three equivalent Ni(1), and one Al(1) atom.