Materials Data on BPBr2NCl3 by Materials Project

Abstract

BPNBr2Cl3 is Tetraauricupride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four BPNBr2Cl3 clusters. B3+ is bonded to two equivalent N3- and two equivalent Br1- atoms to form BBr2N2 tetrahedra that share corners with two equivalent PNCl3 tetrahedra and an edgeedge with one BBr2N2 tetrahedra. Both B–N bond lengths are 1.56 Å. Both B–Br bond lengths are 2.03 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share corners with two equivalent BBr2N2 tetrahedra. The P–N bond length is 1.57 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a distorted T-shaped geometry to two equivalent B3+ and one P5+ atom. Br1- is bonded in a single-bond geometry to one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.