Materials Data on BN3Cl2 by Materials Project

Abstract

BN3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BN3Cl2 clusters. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. Both B–Cl bond lengths are 1.82 Å. In the second B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. In the third B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.13 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two B3+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are six 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. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.