Materials Data on Cs5Ga3Se7 by Materials Project

Abstract

Cs5Ga3Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.21 Å. In the second 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 3.74–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.52–4.17 Å. In the fourth 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 3.61–3.69 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.54 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to six Cs1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SeCs6Ga pentagonal bipyramids.