Materials Data on NbPCl8O by Materials Project

Abstract

NbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbPOCl8 clusters. Nb5+ is bonded to one O2- and five Cl1- atoms to form NbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Nb–O bond length is 2.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.29–2.39 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl5O octahedra. The corner-sharing octahedral tilt angles are 32°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. 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 Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.