DOE OSTI2020
Ti6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Pd, and eight Al atoms. All Ti–Ti bond lengths are 2.98 Å. All Ti–Pd bond lengths are 3.20 Å. There are four shorter (2.76 Å) and four longer (3.28 Å) Ti–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.50 Å) and four longer (2.68 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Ti and four Pd atoms to form a mixture of distorted edge, face, and corner-sharing AlTi3Pd4 tetrahedra.