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DOE OSTI · 1271397

Materials Data on Li(CN)2 by Materials Project

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Abstract

Li(CN)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Li(CN)2 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.13 Å) Li–N bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C+2.50+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C+2.50+ atom.

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36 MATERIALS SCIENCEC-Li-Ncrystal structureLi(CN)2

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2020-05-03. Materials Data on Li(CN)2 by Materials Project. https://doi.org/10.17188/1271397

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