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DOE OSTI · 1308133

Materials Data on FeS by Materials Project

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Abstract

FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.39 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.30 Å. S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe-SFeS

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2020-07-20. Materials Data on FeS by Materials Project. https://doi.org/10.17188/1308133

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