Materials Data on P5HC(NCl6)3 by Materials Project

Abstract

CHCl2P4N3Cl10PCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight dichloromethane molecules, eight P4N3Cl10 clusters, and eight PCl6 clusters. In each P4N3Cl10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) P–N bond length. The P–Cl bond length is 2.04 Å. 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 1.54 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 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 bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six 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. 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 P5+ 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 each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) P–Cl bond lengths. There are three 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.