Materials Data on RbGa3S5 by Materials Project

Abstract

RbGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.92 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.38 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 2.28–2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ga3+ atoms.