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DOE OSTI · 1196965

Materials Data on Fe3S4 by Materials Project

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Abstract

Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe-SFe3S4

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2020-07-16. Materials Data on Fe3S4 by Materials Project. https://doi.org/10.17188/1196965

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