Materials Data on RbGaS2 by Materials Project

Abstract

RbGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.80 Å. There are two inequivalent Ga3+ sites. In the first 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 2.29–2.34 Å. In the second 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 2.29–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two equivalent Ga3+ atoms.