Materials Data on BN by Materials Project

Abstract

BN crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.43 Å) and one longer (1.54 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.44 Å) and one longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.44 Å) and one longer (1.52 Å) B–N bond length. In the fourth 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 1.53–1.57 Å. There are four 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. In the third N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.