Materials Data on B3C10N3 by Materials Project

Abstract

B3C10N3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two B3C10N3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent C and one N3- atom. Both B–C bond lengths are 1.52 Å. The B–N bond length is 1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are seven inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one B3+ and two N3- atoms. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.42 Å. In the fourth C site, C is bonded in a trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.40 Å. In the fifth C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms. In the sixth C site, C is bonded in a distorted trigonal planar geometry to one C and two equivalent N3- atoms. Both C–N bond lengths are 1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms.