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DOE OSTI · 1746788

Materials Data on ZrScFe4 by Materials Project

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Abstract

ScZrFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Sc–Zr bond lengths are 3.04 Å. All Sc–Fe bond lengths are 2.91 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Fe atoms. All Zr–Fe bond lengths are 2.91 Å. Fe is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Sc3Fe6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Fe–Fe bond lengths.

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36 MATERIALS SCIENCEcrystal structureFe-Sc-ZrZrScFe4

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2020-06-05. Materials Data on ZrScFe4 by Materials Project. https://doi.org/10.17188/1746788

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