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DOE OSTI · 1270101

Materials Data on Li9S3N by Materials Project

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Abstract

Li9S3N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent S2- atoms. The Li–N bond length is 2.08 Å. All Li–S bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form corner-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.76 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. S2- is bonded in a distorted q6 geometry to ten Li1+ atoms.

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36 MATERIALS SCIENCEcrystal structureLi-N-SLi9S3N

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2020-07-15. Materials Data on Li9S3N by Materials Project. https://doi.org/10.17188/1270101

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