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DOE OSTI · 1267710

Materials Data on H6CNF by Materials Project

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Abstract

CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.

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36 MATERIALS SCIENCEC-F-H-Ncrystal structureH6CNF

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2020-07-23. Materials Data on H6CNF by Materials Project. https://doi.org/10.17188/1267710

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36 MATERIALS SCIENCE↗