Materials Data on Hf6Co16Si7 by Materials Project

Abstract

Hf6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Co and four equivalent Si atoms. All Hf–Co bond lengths are 2.76 Å. All Hf–Si bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Hf, six Co, and four Si atoms. There are three shorter (2.51 Å) and three longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.35 Å) and three longer (2.49 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Hf, six Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.54 Å. All Co–Si bond lengths are 2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Si site, Si is bonded to four equivalent Hf and eight Co atoms to form a mixture of corner and face-sharing SiHf4Co8 cuboctahedra.