Materials Data on Zr6Al16Ni7 by Materials Project

Abstract

Zr6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ni and eight Al atoms. All Zr–Ni bond lengths are 3.11 Å. There are four shorter (2.86 Å) and four longer (3.07 Å) Zr–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Al atoms to form a mixture of distorted corner and face-sharing NiZr4Al8 cuboctahedra. There are four shorter (2.47 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 Zr, three equivalent Ni, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Zr, four Ni, and six Al atoms. All Al–Al bond lengths are 2.88 Å.