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DOE OSTI · 1720984

Materials Data on C11N4 by Materials Project

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Abstract

C11N4 crystallizes in the orthorhombic P222 space group. The structure is two-dimensional and consists of six methane molecules and one C5N4 sheet oriented in the (0, 0, 1) direction. In the C5N4 sheet, there are three inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a water-like geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.54 Å. In the second C+1.09+ site, C+1.09+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All C–N bond lengths are 1.48 Å. In the third C+1.09+ site, C+1.09+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.49 Å. N3- is bonded in a trigonal non-coplanar geometry to three C+1.09+ atoms.

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36 MATERIALS SCIENCEC-NC11N4crystal structure

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2020-05-03. Materials Data on C11N4 by Materials Project. https://doi.org/10.17188/1720984

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