Materials Data on Ti6Al16Fe7 by Materials Project

Abstract

Ti6Fe7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Fe and eight Al atoms. All Ti–Fe bond lengths are 3.00 Å. There are four shorter (2.71 Å) and four longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Ti and eight Al atoms to form a mixture of distorted corner and face-sharing FeTi4Al8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Fe–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Ti, four Fe, and six Al atoms. There are three shorter (2.71 Å) and three longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti, three equivalent Fe, and three equivalent Al atoms.