Materials Data on BH2NCl2 by Materials Project

Abstract

BNH2Cl2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNH2Cl2 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.58 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) B–Cl bond length. In the second B3+ site, B3+ is bonded to two N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.59 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) B–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H1+ atoms to form corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to two B3+ and two H1+ atoms to form distorted corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four 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.