Materials Data on BC5 by Materials Project

Abstract

BC5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BC5 sheet oriented in the (1, 1, -1) direction. B3+ is bonded in a 5-coordinate geometry to five C+0.60- atoms. There are a spread of B–C bond distances ranging from 1.50–1.77 Å. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to one B3+ and three C+0.60- atoms. There are a spread of C–C bond distances ranging from 1.47–1.63 Å. In the second C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to one B3+ and four C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.68 Å) C–C bond length. In the third C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to two equivalent B3+ and three C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.63 Å) C–C bond length. In the fourth C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to five C+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.73 Å) C–C bond length. In the fifth C+0.60- site, C+0.60- is bonded in a distorted single-bond geometry to one B3+ and two C+0.60- atoms.