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DOE OSTI · 1316701

Materials Data on SmFe12 by Materials Project

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Abstract

SmFe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to sixteen Fe atoms to form distorted face-sharing SmFe16 cuboctahedra. There are a spread of Sm–Fe bond distances ranging from 2.87–3.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to two equivalent Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–3.04 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Sm and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the third Fe site, Fe is bonded in a 7-coordinate geometry to one Sm and ten Fe atoms. Both Fe–Fe bond lengths are 2.26 Å.

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36 MATERIALS SCIENCEcrystal structureFe-SmSmFe12

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2020-05-02. Materials Data on SmFe12 by Materials Project. https://doi.org/10.17188/1316701

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