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DOE OSTI · 1700750

Materials Data on BH17C6NCl by Materials Project

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Abstract

CH3BC5NH14Cl crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two methane molecules and two BC5NH14Cl clusters. In each BC5NH14Cl cluster, B3+ is bonded in a tetrahedral geometry to one N3-, two H1+, and one Cl1- atom. The B–N bond length is 1.64 Å. Both B–H bond lengths are 1.21 Å. The B–Cl bond length is 1.89 Å. There are five inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the fifth C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.52 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+2.67- atoms. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. Cl1- is bonded in a single-bond geometry to one B3+ atom.

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36 MATERIALS SCIENCEB-C-Cl-H-NBH17C6NClcrystal structure

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2020-05-02. Materials Data on BH17C6NCl by Materials Project. https://doi.org/10.17188/1700750

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36 MATERIALS SCIENCE↗