Materials Data on TaTeCl9 by Materials Project

Abstract

TaTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaTeCl9 ribbon oriented in the (1, 0, 0) direction. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent TaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–Cl bond distances ranging from 2.33–3.15 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ 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 Te4+ atom.