Materials Data on B2NCl3 by Materials Project

Abstract

B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.