Ti6Fe7Al16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing FeTi4Al8 cuboctahedra. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to eight equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 13-coordinate geometry to three equivalent Ti(1), one Fe(2), three equivalent Fe(1), three equivalent Al(1), and three equivalent Al(2) atoms. In the second Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Fe(1), and three equivalent Al(2) atoms.
Ti6Fe7Al16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Al(1), and four equivalent Al(2) atoms. All Ti(1)-Fe(1) bond lengths are 3.00 Å. All Ti(1)-Al(1) bond lengths are 2.71 Å. All Ti(1)-Al(2) bond lengths are 2.86 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing FeTi4Al8 cuboctahedra. All Fe(1)-Al(1) bond lengths are 2.43 Å. All Fe(1)-Al(2) bond lengths are 2.60 Å. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to eight equivalent Al(2) atoms. All Fe(2)-Al(2) bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 13-coordinate geometry to three equivalent Ti(1), one Fe(2), three equivalent Fe(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Al(2)-Al(1) bond lengths are 2.71 Å. All Al(2)-Al(2) bond lengths are 2.84 Å. In the second Al site, Al(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Fe(1), and three equivalent Al(2) atoms.