Materials Data on Hf6Fe16Si7 by Materials Project

Abstract

Hf6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.78 Å) and four longer (2.85 Å) Hf–Fe bond lengths. All Hf–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Hf, six Fe, and four Si atoms. There are three shorter (2.48 Å) and three longer (2.76 Å) Fe–Fe bond lengths. There are one shorter (2.39 Å) and three longer (2.50 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Hf, six Fe, and three equivalent Si atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.34 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded to four equivalent Hf and eight Fe atoms to form a mixture of corner and face-sharing SiHf4Fe8 cuboctahedra.