Materials Data on NbPCl10 by Materials Project

Abstract

NbCl6PCl4 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two NbCl6 clusters. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In one of the NbCl6 clusters, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.39 Å) Nb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.