Materials Data on Cs2Re2S5 by Materials Project

Abstract

Cs2Re2S5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–4.20 Å. Re4+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.43–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to six equivalent Cs1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Re4+, and one S2- atom. The S–S bond length is 2.11 Å.