Materials Data on B2CN by Materials Project

Abstract

B2CN is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to three equivalent C3- and one N3- atom to form corner-sharing BC3N tetrahedra. All B–C bond lengths are 1.66 Å. The B–N bond length is 1.52 Å. In the second B3+ site, B3+ is bonded to one C3- and three equivalent N3- atoms to form corner-sharing BCN3 tetrahedra. The B–C bond length is 1.61 Å. All B–N bond lengths are 1.59 Å. C3- is bonded to four B3+ atoms to form CB4 tetrahedra that share corners with six equivalent CB4 tetrahedra and corners with six equivalent NB4 tetrahedra. N3- is bonded to four B3+ atoms to form NB4 tetrahedra that share corners with six equivalent CB4 tetrahedra and corners with six equivalent NB4 tetrahedra.