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DOE OSTI · 1289894

Materials Data on Li3NbS4 by Materials Project

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Abstract

Li3NbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.29 Å. S2- is bonded to three equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Nb trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureLi-Nb-SLi3NbS4

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2020-05-03. Materials Data on Li3NbS4 by Materials Project. https://doi.org/10.17188/1289894

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