Materials Data on Cs3GaSe3 by Materials Project

Abstract

Cs3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.59–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.81 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom.