Materials Data on B2CN by Materials Project

Abstract

B2CN crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one B2CN sheet oriented in the (0, 0, 1) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent C3- and two equivalent N3- atoms to form BC2N2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra and corners with four equivalent CB2C2 tetrahedra. Both B–C bond lengths are 1.67 Å. Both B–N bond lengths are 1.56 Å. In the second B3+ site, B3+ is bonded in a water-like geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.54 Å. C3- is bonded to two equivalent B3+ and two equivalent C3- atoms to form CB2C2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra, corners with four equivalent CB2C2 tetrahedra, and corners with four equivalent NB4 tetrahedra. Both C–C bond lengths are 1.50 Å. N3- is bonded to four B3+ atoms to form NB4 tetrahedra that share corners with four equivalent CB2C2 tetrahedra and corners with four equivalent NB4 tetrahedra.