Materials Data on Cs2GeSe4 by Materials Project
Cs2GeSe4 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 3.80–3.95 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 3.72–4.05 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.31–2.45 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 four Cs1+ and one Ge4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five Cs1+ and one Ge4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom.