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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B2CN by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2CN by Materials Project

B2CN is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first 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 1.60 Å. All B–N bond lengths are 1.59 Å. In the second 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 1.65 Å. The B–N bond length is 1.52 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2CN by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2CN by Materials Project

B2CN is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C3- and two equivalent N3- atoms to form corner-sharing BC2N2 tetrahedra. Both B–C bond lengths are 1.65 Å. Both B–N bond lengths are 1.56 Å. C3- is bonded to four equivalent B3+ atoms to form CB4 tetrahedra that share corners with four equivalent CB4 tetrahedra and corners with eight equivalent NB4 tetrahedra. N3- is bonded to four equivalent B3+ atoms to form NB4 tetrahedra that share corners with four equivalent NB4 tetrahedra and corners with eight equivalent CB4 tetrahedra.

36 MATERIALS SCIENCE↗