Sc(FeAl)6 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(3), 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 Sc(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), 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 Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), 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 Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms.
Sc(FeAl)6 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. All Sc(1)-Fe(1) bond lengths are 3.24 Å. All Sc(1)-Fe(2) bond lengths are 3.25 Å. All Sc(1)-Fe(3) bond lengths are 3.20 Å. Both Sc(1)-Al(1) bond lengths are 2.93 Å. Both Sc(1)-Al(2) bond lengths are 2.83 Å. All Sc(1)-Al(3) bond lengths are 2.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(3), 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(3) 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 Sc(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. Both Fe(2)-Fe(2) bond lengths are 2.46 Å. Both Fe(2)-Fe(3) bond lengths are 2.46 Å. Both Fe(2)-Al(1) bond lengths are 2.58 Å. Both Fe(2)-Al(2) bond lengths are 2.56 Å. Both Fe(2)-Al(3) bond lengths are 2.51 Å. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Sc(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(3)-Al(1) bond lengths are 2.57 Å. Both Fe(3)-Al(2) bond lengths are 2.59 Å. Both Fe(3)-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 Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Al(1), and two equivalent Al(3) atoms. The Al(1)-Al(1) bond length is 2.66 Å. Both Al(1)-Al(3) bond lengths are 2.81 Å. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and one Al(2) atom. The Al(2)-Al(2) bond length is 2.82 Å. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms.