Materials Data on YScFe4 by Materials Project
YScFe4 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 Sc and twelve equivalent Fe atoms. All Y–Sc bond lengths are 3.08 Å. All Y–Fe bond lengths are 2.95 Å. Sc is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Sc–Fe bond lengths are 2.95 Å. Fe is bonded to three equivalent Y, three equivalent Sc, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeY3Sc3Fe6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths.
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