Materials Data on P6N6Cl10O by Materials Project

Abstract

P6N6OCl10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P6N6OCl10 clusters. there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3-, one O2-, and one Cl1- atom to form corner-sharing PN2ClO tetrahedra. Both P–N bond lengths are 1.59 Å. The P–O bond length is 1.64 Å. The P–Cl bond length is 2.00 Å. In the second P5+ site, P5+ is bonded to two N3-, one O2-, and one Cl1- atom to form corner-sharing PN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. The P–O bond length is 1.61 Å. The P–Cl bond length is 2.03 Å. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. Both P–Cl bond lengths are 2.01 Å. In the sixth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are ten 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. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.