Materials Data on BNCl by Materials Project

Abstract

BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two 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.