Materials Data on P4N3Cl11 by Materials Project

Abstract

P4N3Cl11 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three equivalent N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. All P–N bond lengths are 1.60 Å. 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 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.02 Å. N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.77 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.24 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.14 Å. 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 7-coordinate geometry to seven Cl1- atoms.