Materials Data on NbTeCl9 by Materials Project

Abstract

NbTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NbTeCl9 ribbon oriented in the (1, 0, 0) direction. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.50 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three equivalent NbCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Te–Cl bond distances ranging from 2.34–3.08 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 distorted bent 120 degrees geometry to one Nb5+ and one Te4+ 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 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.