Materials Data on ZrFe4Si by Materials Project

Abstract

ZrFe4Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Fe and four equivalent Si atoms. All Zr–Fe bond lengths are 2.78 Å. All Zr–Si bond lengths are 2.90 Å. Fe is bonded to three equivalent Zr, six equivalent Fe, and three equivalent Si atoms to form a mixture of edge, corner, and face-sharing FeZr3Fe6Si3 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.40 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.78 Å. Si is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms.