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DOE OSTI · 1277356

Materials Data on HC2 by Materials Project

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Abstract

C2H crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two coronene molecules. there are twelve inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. All C–C bond lengths are 1.43 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the fourth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the fifth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the ninth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the tenth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the eleventh C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the twelfth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom.

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36 MATERIALS SCIENCEC-Hcrystal structureHC2

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2020-04-30. Materials Data on HC2 by Materials Project. https://doi.org/10.17188/1277356

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36 MATERIALS SCIENCE↗