Materials Data on NbTeCl9 by Materials Project

Abstract

NbTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbTeCl9 clusters. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.54 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one NbCl6 octahedra and an edgeedge with one NbCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.34–3.26 Å. There are nine 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 water-like geometry to one Nb5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and one Te4+ 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 Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ and one Te4+ atom.