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DOE OSTI · 1682842

Materials Data on Sc(FeSn)6 by Materials Project

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Abstract

Sc(FeSn)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ScFe12Sn8 hexagonal bipyramids. All Sc–Fe bond lengths are 3.47 Å. There are two shorter (2.97 Å) and six longer (3.11 Å) Sc–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.68–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Sc, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.97 Å.

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36 MATERIALS SCIENCEcrystal structureFe-Sc-SnSc(FeSn)6

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2020-05-03. Materials Data on Sc(FeSn)6 by Materials Project. https://doi.org/10.17188/1682842

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