Materials Data on Cs3CuTeS9 by Materials Project

Abstract

Cs3CuTeS9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.76 Å. Cu1+ is bonded to four S+1.11- atoms to form edge-sharing CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–S bond lengths. Te6+ is bonded in a trigonal non-coplanar geometry to three S+1.11- atoms. There are two shorter (2.35 Å) and one longer (2.46 Å) Te–S bond lengths. There are five inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two S+1.11- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+1.11- site, S+1.11- is bonded in a 5-coordinate geometry to four Cs1+ and one Te6+ atom. In the third S+1.11- site, S+1.11- is bonded in a distorted single-bond geometry to three Cs1+, one Cu1+, and one S+1.11- atom. In the fourth S+1.11- site, S+1.11- is bonded in a water-like geometry to two S+1.11- atoms. The S–S bond length is 2.10 Å. In the fifth S+1.11- site, S+1.11- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Cu1+, and one Te6+ atom.