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DOE OSTI · 1311658

Materials Data on Li3AsH36(SeN3)4 by Materials Project

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Abstract

(Li(NH3)4)3AsSe4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two AsSe4 clusters and six Li(NH3)4 clusters. In each AsSe4 cluster, As5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All As–Se bond lengths are 2.35 Å. Se2- is bonded in a single-bond geometry to one As5+ atom. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.17 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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36 MATERIALS SCIENCEAs-H-Li-N-Secrystal structureLi3AsH36(SeN3)4

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2020-05-02. Materials Data on Li3AsH36(SeN3)4 by Materials Project. https://doi.org/10.17188/1311658

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