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Zr2Fe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Fe atoms. All Zr–Fe bond lengths are 2.72 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
Zr2Fe crystallizes in the cubic Fd-3m 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 six equivalent Fe atoms. All Zr–Fe bond lengths are 2.71 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Fe atoms. There are two shorter (2.71 Å) and two longer (3.10 Å) Zr–Fe bond lengths. Fe is bonded in a 9-coordinate geometry to nine Zr atoms.