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DOE OSTI · 1207032

Materials Data on Li2HN by Materials Project

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Abstract

Li2NH crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent N3- and one H1+ atom to form corner-sharing LiHN3 trigonal pyramids. All Li–N bond lengths are 2.09 Å. The Li–H bond length is 1.76 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent H1+ atoms. The Li–N bond length is 2.07 Å. All Li–H bond lengths are 2.08 Å. N3- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a distorted single-bond geometry to four Li1+ and one N3- atom.

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36 MATERIALS SCIENCEcrystal structureH-Li-NLi2HN

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2020-05-03. Materials Data on Li2HN by Materials Project. https://doi.org/10.17188/1207032

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