Fe6Al6Zr crystallizes in the orthorhombic Immm space group. Zr(1) is bonded in a 20-coordinate geometry to four equivalent Fe(2), eight equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and two 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 one Zr(1), two equivalent Fe(2), four equivalent Fe(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Fe(2), four equivalent Fe(1), and two equivalent Al(1) atoms.
Fe6Al6Zr crystallizes in the orthorhombic Immm space group. Zr(1) is bonded in a 20-coordinate geometry to four equivalent Fe(2), eight equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. All Zr(1)-Fe(2) bond lengths are 3.19 Å. All Zr(1)-Fe(1) bond lengths are 3.25 Å. Both Zr(1)-Al(1) bond lengths are 2.93 Å. Both Zr(1)-Al(2) bond lengths are 2.85 Å. All Zr(1)-Al(3) bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Fe(1)-Fe(1) bond lengths are 2.46 Å. Both Fe(1)-Fe(2) bond lengths are 2.46 Å. Both Fe(1)-Al(1) bond lengths are 2.58 Å. Both Fe(1)-Al(2) bond lengths are 2.56 Å. Both Fe(1)-Al(3) bond lengths are 2.51 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Fe(2)-Al(1) bond lengths are 2.58 Å. Both Fe(2)-Al(2) bond lengths are 2.59 Å. Both Fe(2)-Al(3) bond lengths are 2.58 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), one Al(1), and two equivalent Al(3) atoms. The Al(1)-Al(1) bond length is 2.65 Å. Both Al(1)-Al(3) bond lengths are 2.80 Å. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), and one Al(2) atom. The Al(2)-Al(2) bond length is 2.80 Å. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Fe(2), four equivalent Fe(1), and two equivalent Al(1) atoms.