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DOE OSTI · 1685947

Materials Data on Fe2SiS4 by Materials Project

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Abstract

Fe2SiS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent SiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.44 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Si–S bond lengths are 2.18 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe2+ and one Si4+ atom.

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36 MATERIALS SCIENCEcrystal structureFe-S-SiFe2SiS4

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2020-05-03. Materials Data on Fe2SiS4 by Materials Project. https://doi.org/10.17188/1685947

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