DOE OSTI2020
ZrFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.91 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.92 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Fe–Fe bond lengths.