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DOE OSTI2020

Materials Data on BC2N by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BC2N by Materials Project

BC2N crystallizes in the orthorhombic Pmm2 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 1.59 Å. Both B–N bond lengths are 1.58 Å. There are two inequivalent C sites. In the first 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. Both C–C bond lengths are 1.53 Å. In the second 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–N bond lengths are 1.58 Å. 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BC2N by Materials Project

BC2N is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent NC4 tetrahedra. All B–C bond lengths are 1.58 Å. C is bonded to two equivalent B3+ and two equivalent N3- atoms to form corner-sharing CB2N2 tetrahedra. Both C–N bond lengths are 1.57 Å. N3- is bonded to four equivalent C atoms to form NC4 tetrahedra that share corners with four equivalent NC4 tetrahedra and corners with eight equivalent BC4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BC2N by Materials Project

BC2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. B3+ is bonded in a 3-coordinate geometry to two C and one N3- atom. There is one shorter (1.59 Å) and one longer (1.82 Å) B–C bond length. The B–N bond length is 1.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to one B3+, one C, and one N3- atom. The C–C bond length is 1.57 Å. The C–N bond length is 1.43 Å. In the second C site, C is bonded in a distorted single-bond geometry to one B3+, two C, and one N3- atom. The C–C bond length is 1.60 Å. The C–N bond length is 1.43 Å. N3- is bonded in a trigonal planar geometry to one B3+ and two C atoms.

36 MATERIALS SCIENCE↗