Materials Data on HfFe2 by Materials Project

Abstract

HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Hf–Fe bond distances ranging from 2.87–2.90 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. All Hf–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.