Materials Data on BC2N by Materials Project

Abstract

BC2N crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C and two equivalent N3- atoms to form BC2N2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra and corners with eight equivalent CC2N2 tetrahedra. Both B–C bond lengths are 1.58 Å. Both B–N bond lengths are 1.59 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent C and two equivalent N3- atoms to form distorted CC2N2 tetrahedra that share corners with four equivalent CC2N2 tetrahedra and corners with eight equivalent BC2N2 tetrahedra. Both C–C bond lengths are 1.54 Å. Both C–N bond lengths are 1.56 Å. In the second C site, C is bonded to two equivalent B3+ and two equivalent C atoms to form distorted CB2C2 tetrahedra that share corners with four equivalent CB2C2 tetrahedra and corners with eight equivalent NB2C2 tetrahedra. N3- is bonded to two equivalent B3+ and two equivalent C atoms to form NB2C2 tetrahedra that share corners with four equivalent NB2C2 tetrahedra and corners with eight equivalent CB2C2 tetrahedra.