Materials Data on Hf6Al16Co7 by Materials Project

Abstract

Hf6Co7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Co and eight Al atoms. All Hf–Co bond lengths are 3.08 Å. There are four shorter (2.81 Å) and four longer (3.04 Å) Hf–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing CoHf4Al8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.65 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf, three equivalent Co, 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 Hf, four Co, and six Al atoms. All Al–Al bond lengths are 2.84 Å.