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DOE OSTI · 1696262

Materials Data on ScFe2 by Materials Project

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Abstract

ScFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Sc and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Sc and six Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

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36 MATERIALS SCIENCEcrystal structureFe-ScScFe2

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2020-06-04. Materials Data on ScFe2 by Materials Project. https://doi.org/10.17188/1696262

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