Materials Data on B2CN2 by Materials Project

Abstract

B2CN2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to three equivalent C4- and one N1- atom to form BC3N tetrahedra that share corners with three equivalent CCN3 tetrahedra and corners with nine BC3N tetrahedra. All B–C bond lengths are 1.59 Å. The B–N bond length is 1.60 Å. In the second B3+ site, B3+ is bonded to four N1- atoms to form corner-sharing BN4 tetrahedra. There is three shorter (1.57 Å) and one longer (1.61 Å) B–N bond length. In the third B3+ site, B3+ is bonded to four N1- atoms to form corner-sharing BN4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.61 Å) B–N bond length. In the fourth B3+ site, B3+ is bonded to four N1- atoms to form BN4 tetrahedra that share corners with three equivalent CCN3 tetrahedra and corners with nine BN4 tetrahedra. There is three shorter (1.57 Å) and one longer (1.58 Å) B–N bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one C4- and three equivalent N1- atoms to form CCN3 tetrahedra that share corners with six BC3N tetrahedra and corners with six equivalent CCN3 tetrahedra. The C–C bond length is 1.41 Å. All C–N bond lengths are 1.62 Å. In the second C4- site, C4- is bonded to three equivalent B3+ and one C4- atom to form CB3C tetrahedra that share corners with six equivalent CB3C tetrahedra and corners with six NB4 tetrahedra. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded to four B3+ atoms to form NB4 tetrahedra that share corners with three equivalent CB3C tetrahedra and corners with nine NB4 tetrahedra. In the second N1- site, N1- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the third N1- site, N1- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the fourth N1- site, N1- is bonded to one B3+ and three equivalent C4- atoms to form NBC3 tetrahedra that share corners with three equivalent CB3C tetrahedra and corners with nine NBC3 tetrahedra.