Materials Data on Cs5Tc6S8Br7 by Materials Project

Abstract

Cs5Tc6S8Br7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Br1- atoms. There are two shorter (3.82 Å) and two longer (3.88 Å) Cs–S bond lengths. There are a spread of Cs–Br bond distances ranging from 3.42–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Br1- atoms. All Cs–S bond lengths are 3.70 Å. All Cs–Br bond lengths are 4.03 Å. Tc3+ is bonded to four S2- and one Br1- atom to form edge-sharing TcS4Br square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. The Tc–Br bond length is 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three equivalent Tc3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Cs1+ atoms.