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DOE OSTI · 1286538

Materials Data on Li5(NiN)3 by Materials Project

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Abstract

Li5(NiN)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.08 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three equivalent N3- atoms. There are two shorter (2.13 Å) and one longer (2.42 Å) Li–N bond lengths. Ni+1.33+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.74 Å. N3- is bonded to five Li1+ and two equivalent Ni+1.33+ atoms to form a mixture of distorted edge and corner-sharing NLi5Ni2 pentagonal bipyramids.

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36 MATERIALS SCIENCEcrystal structureLi-N-NiLi5(NiN)3

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2020-07-16. Materials Data on Li5(NiN)3 by Materials Project. https://doi.org/10.17188/1286538

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