Materials Data on BP2N2Cl7 by Materials Project

Abstract

BP2N2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two BP2N2Cl7 clusters. B3+ is bonded to two equivalent N3- and two Cl1- atoms to form BN2Cl2 tetrahedra that share corners with two equivalent PN2Cl2 tetrahedra and an edgeedge with one BN2Cl2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) B–N bond length. There is one shorter (1.86 Å) and one longer (1.87 Å) B–Cl bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PNCl3 tetrahedra and corners with two equivalent BN2Cl2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two equivalent B3+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are seven 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 P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.