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DOE OSTI · 1675762

Materials Data on LiH13(CN2)2 by Materials Project

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Abstract

Li(NH3)4C2H is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ethyne molecules and two Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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36 MATERIALS SCIENCEC-H-Li-Ncrystal structureLiH13(CN2)2

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2020-05-03. Materials Data on LiH13(CN2)2 by Materials Project. https://doi.org/10.17188/1675762

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