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DOE OSTI · 1758277

Materials Data on BC5 by Materials Project

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Abstract

BC5 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.60- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are three inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to two equivalent B3+ and two equivalent C+0.60- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the second C+0.60- site, C+0.60- is bonded to four equivalent C+0.60- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.56 Å. In the third C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra.

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36 MATERIALS SCIENCEB-CBC5crystal structure

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2020-09-03. Materials Data on BC5 by Materials Project. https://doi.org/10.17188/1758277

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