Materials Data on Zr6Fe16Si7 by Materials Project

Zr6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.77 Å) and four longer (2.88 Å) Zr–Fe bond lengths. All Zr–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six Fe, and three equivalent Si atoms. There are three shorter (2.39 Å) and three longer (2.47 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.34 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Zr, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.80 Å. There are one shorter (2.42 Å) and three longer (2.50 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Zr and eight Fe atoms to form a mixture of corner and face-sharing SiZr4Fe8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.