Materials Data on TeS7Cl2 by Materials Project

Abstract

TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TeS7Cl2 ribbons oriented in the (1, 0, 0) direction. Te4+ is bonded in a rectangular see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.61 Å. There are one shorter (2.45 Å) and one longer (2.55 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to three S+0.29- and one Cl1- atom. There are two shorter (2.08 Å) and one longer (3.24 Å) S–S bond lengths. The S–Cl bond length is 3.90 Å. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 1.95 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to three S+0.29- and one Cl1- atom. The S–S bond length is 2.29 Å. The S–Cl bond length is 3.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and two equivalent S+0.29- atoms.