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DOE OSTI · 1689737

Materials Data on BH12C3N by Materials Project

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Abstract

C3H12NB is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three C3H12NB clusters. B3+ is bonded to one N3- and three equivalent H1+ atoms to form BH3N tetrahedra that share corners with three equivalent CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three equivalent C4- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.

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36 MATERIALS SCIENCEB-C-H-NBH12C3Ncrystal structure

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2020-05-02. Materials Data on BH12C3N by Materials Project. https://doi.org/10.17188/1689737

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