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DOE OSTI · 1654326

Materials Data on LiSn2N3 by Materials Project

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Abstract

LiSn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and corners with ten equivalent SnN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.25 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with five equivalent LiN4 tetrahedra and corners with seven equivalent SnN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.03–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Li1+ and two equivalent Sn4+ atoms to form corner-sharing NLi2Sn2 tetrahedra. In the second N3- site, N3- is bonded to one Li1+ and three equivalent Sn4+ atoms to form corner-sharing NLiSn3 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureLi-N-SnLiSn2N3

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2020-05-02. Materials Data on LiSn2N3 by Materials Project. https://doi.org/10.17188/1654326

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