Materials Data on CsGa3S5 by Materials Project

Abstract

CsGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Ga3+ atoms.