Materials Data on Sc6Al16Ni7 by Materials Project

Abstract

Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ni and eight Al atoms. All Sc–Ni bond lengths are 3.09 Å. There are four shorter (2.86 Å) and four longer (3.02 Å) Sc–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.66 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 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three equivalent Ni, and six Al atoms. There are three shorter (2.71 Å) and three longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc, four Ni, and six Al atoms. All Al–Al bond lengths are 2.88 Å.