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DOE OSTI · 1405336

Materials Data on Li(FeS2)2 by Materials Project

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Abstract

Li(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S+1.75- atoms to form LiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–S bond lengths are 2.35 Å. Fe3+ is bonded to six equivalent S+1.75- atoms to form FeS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. S+1.75- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLiFe3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureFe-Li-SLi(FeS2)2

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2020-05-02. Materials Data on Li(FeS2)2 by Materials Project. https://doi.org/10.17188/1405336

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