Materials Data on BC2N by Materials Project

Abstract

BC2N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to one C and two equivalent N3- atoms. The B–C bond length is 1.59 Å. Both B–N bond lengths are 1.59 Å. In the second B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three C atoms. There is two shorter (1.56 Å) and one longer (1.58 Å) B–C bond length. There are three inequivalent C sites. In the first C site, C is bonded to one B3+ and three C atoms to form distorted CBC3 tetrahedra that share corners with eight equivalent NBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.58 Å) C–C bond length. In the second C site, C is bonded to one B3+, one C, and two equivalent N3- atoms to form distorted corner-sharing CBCN2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) C–N bond length. In the third C site, C is bonded to one B3+, one C, and two equivalent N3- atoms to form distorted corner-sharing CBCN2 tetrahedra. Both C–N bond lengths are 1.56 Å. N3- is bonded to one B3+ and three C atoms to form NBC3 tetrahedra that share corners with four equivalent CBC3 tetrahedra and corners with four equivalent NBC3 tetrahedra.