Materials Data on TeS7Cl2 by Materials Project
TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Te4+ is bonded in a see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.51 Å. There are one shorter (2.45 Å) and one longer (2.54 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 2-coordinate geometry to two S+0.29- and one Cl1- atom. There are one shorter (2.06 Å) and one longer (2.09 Å) S–S bond lengths. The S–Cl bond length is 3.87 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 2.01 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 5-coordinate geometry to two S+0.29- and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.43–3.77 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 six S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four equivalent S+0.29- atoms.