Materials Data on P5N6(Cl4O)2 by Materials Project

Abstract

P5N6(OCl4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P5N6(OCl4)2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N+2.17-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four N+2.17- atoms. There are a spread of P–N bond distances ranging from 1.56–1.77 Å. In the third P5+ site, P5+ is bonded to two N+2.17- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P5+ site, P5+ is bonded to one N+2.17-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.58 Å. The P–O bond length is 1.49 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N+2.17- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.63 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. There are six inequivalent N+2.17- sites. In the first N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.17- site, N+2.17- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.17- site, N+2.17- is bonded in a 1-coordinate geometry to one P5+ and one N+2.17- atom. The N–N bond length is 1.24 Å. In the fifth N+2.17- site, N+2.17- is bonded in a 1-coordinate geometry to one P5+, one N+2.17-, and one O2- atom. The N–O bond length is 3.00 Å. In the sixth N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.17- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are eight 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 the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.