Materials Data on YZrFe4 by Materials Project
YZrFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Y–Zr bond lengths are 3.12 Å. All Y–Fe bond lengths are 2.99 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Zr–Fe bond lengths are 2.98 Å. Fe is bonded to three equivalent Y, three equivalent Zr, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeY3Zr3Fe6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Fe–Fe bond lengths.
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