Materials Data on Cs2SiSe4 by Materials Project

Abstract

Cs2SiSe4 crystallizes in the monoclinic C2/m 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 nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–3.96 Å. Si4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Si–Se bond distances ranging from 2.22–2.35 Å. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.