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DOE OSTI · 1290226

Materials Data on Li2FeS2 by Materials Project

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Abstract

Li2FeS2 is Corundum-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Li–S bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Fe–S bond lengths. S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–74°.

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36 MATERIALS SCIENCEcrystal structureFe-Li-SLi2FeS2

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2020-05-02. Materials Data on Li2FeS2 by Materials Project. https://doi.org/10.17188/1290226

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