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BN is Boron Nitride-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
(B)18N2 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two ammonia molecules and eighteen boron, metallic molecules.
BN crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two BN ribbons oriented in the (0, 0, 1) direction. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.31 Å. N3- is bonded in a linear geometry to two equivalent B3+ atoms.
BN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.39 Å) and two longer (1.50 Å) B–N bond length. In the second B3+ site, B3+ is bonded to four N3- atoms to form corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.49–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations