Materials Data on Cs2Re2Se5 by Materials Project

Abstract

Cs2Re2Se5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.26 Å. Re4+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Re4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re4+ atoms.