Materials Data on HfZrFe4 by Materials Project

Abstract

HfZrFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Hf–Zr bond lengths are 3.04 Å. All Hf–Fe bond lengths are 2.91 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Fe atoms. All Zr–Fe bond lengths are 2.91 Å. Fe is bonded to three equivalent Hf, three equivalent Zr, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeHf3Zr3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.48 Å.