Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a rectangular see-saw-like geometry to four equivalent Ni(1) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Zr(3), one Ni(1), and one Al(1) atom. Al(1) is bonded to four equivalent Zr(1), four equivalent Zr(3), and four equivalent Ni(1) atoms to form face-sharing AlZr8Ni4 cuboctahedra.
Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. There are a spread of Zr(1)-Ni(1) bond distances ranging from 2.67-2.79 Å. Both Zr(1)-Al(1) bond lengths are 3.01 Å. In the second Zr site, Zr(2) is bonded in a rectangular see-saw-like geometry to four equivalent Ni(1) atoms. All Zr(2)-Ni(1) bond lengths are 2.79 Å. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. There are a spread of Zr(3)-Ni(1) bond distances ranging from 2.66-2.76 Å. Both Zr(3)-Al(1) bond lengths are 3.00 Å. Ni(1) is bonded in a 9-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Zr(3), one Ni(1), and one Al(1) atom. The Ni(1)-Ni(1) bond length is 2.58 Å. The Ni(1)-Al(1) bond length is 2.89 Å. Al(1) is bonded to four equivalent Zr(1), four equivalent Zr(3), and four equivalent Ni(1) atoms to form face-sharing AlZr8Ni4 cuboctahedra.