DOI: 10.17188/1316805
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share corners with eight CN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.46–1.71 Å. In the second B3+ site, B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share a cornercorner with one BN4 tetrahedra, corners with eight CN4 tetrahedra, and an edgeedge with one BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.47–1.63 Å. In the third B3+ site, B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share a cornercorner with one BN4 tetrahedra, corners with six CN4 tetrahedra, and an edgeedge with one CN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.47–1.63 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four CN4 tetrahedra and corners with five BN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.41–1.59 Å. In the second C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with two BN4 tetrahedra, corners with four CN4 tetrahedra, and an edgeedge with one BN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.44–1.62 Å. In the third C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.44–1.55 Å. In the fourth C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with three BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.42–1.55 Å. In the fifth C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.46–1.55 Å. In the sixth C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.46–1.61 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to two B3+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the tenth N3- site, N3- is bonded to two equivalent B3+ and two C4+ atoms to form a mixture of edge and corner-sharing NB2C2 tetrahedra. In the eleventh N3- site, N3- is bonded to two B3+ and two C4+ atoms to form corner-sharing NB2C2 tetrahedra. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms.