Materials Data on TeWCl9 by Materials Project

Abstract

WTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one WTeCl9 ribbon oriented in the (1, 0, 0) direction. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of W–Cl bond distances ranging from 2.28–2.43 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Te–Cl bond distances ranging from 2.33–3.22 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ 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 distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 single-bond geometry to one W5+ atom.