Materials Data on Ti6Al16Rh7 by Materials Project

Abstract

Ti6Rh7Al16 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 Rh, and eight Al atoms. All Ti–Ti bond lengths are 3.05 Å. All Ti–Rh bond lengths are 3.16 Å. There are four shorter (2.72 Å) and four longer (3.20 Å) Ti–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.48 Å) and four longer (2.66 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.53 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 Rh atoms. In the second Al site, Al is bonded to three equivalent Ti and four Rh atoms to form a mixture of distorted face, edge, and corner-sharing AlTi3Rh4 tetrahedra.