Materials Data on PNClF by Materials Project
PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. There are two 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 equivalent P5+ atoms. 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.