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DOE OSTI · 1195632

Materials Data on Sc2FeS4 by Materials Project

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Abstract

FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Fe2+ atom.

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36 MATERIALS SCIENCEcrystal structureFe-S-ScSc2FeS4

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2020-07-16. Materials Data on Sc2FeS4 by Materials Project. https://doi.org/10.17188/1195632

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