Materials Data on Ti6Al16Ni7 by Materials Project

Abstract

Ti6Ni7Al16 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 Ni, and eight Al atoms. All Ti–Ti bond lengths are 3.04 Å. All Ti–Ni bond lengths are 3.06 Å. There are four shorter (2.72 Å) and four longer (3.07 Å) Ti–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.41 Å) and four longer (2.60 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Ti and four Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTi3Ni4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Ni atoms.