Zr5Ni4Al crystallizes in the tetragonal P-4n2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. In the third Zr site, Zr(3) is bonded in a 4-coordinate geometry to four equivalent Ni(1) and two equivalent Al(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Zr(2), one Ni(1), and one Al(1) atom. Al(1) is bonded in a 14-coordinate geometry to two equivalent Zr(3), four equivalent Zr(1), four equivalent Zr(2), and four equivalent Ni(1) atoms.
Zr5Ni4Al crystallizes in the tetragonal P-4n2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Zr(1)-Ni(1) bond lengths. Both Zr(1)-Al(1) bond lengths are 3.13 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Zr(2)-Ni(1) bond lengths. Both Zr(2)-Al(1) bond lengths are 3.18 Å. In the third Zr site, Zr(3) is bonded in a 4-coordinate geometry to four equivalent Ni(1) and two equivalent Al(1) atoms. All Zr(3)-Ni(1) bond lengths are 2.87 Å. Both Zr(3)-Al(1) bond lengths are 3.31 Å. Ni(1) is bonded in a 9-coordinate geometry to one Zr(3), three equivalent Zr(1), three equivalent Zr(2), one Ni(1), and one Al(1) atom. The Ni(1)-Ni(1) bond length is 2.55 Å. The Ni(1)-Al(1) bond length is 2.87 Å. Al(1) is bonded in a 14-coordinate geometry to two equivalent Zr(3), four equivalent Zr(1), four equivalent Zr(2), and four equivalent Ni(1) atoms.