Materials Data on CsGaS2 by Materials Project

Abstract

CsGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with six equivalent GaS4 tetrahedra, edges with six equivalent CsS8 hexagonal bipyramids, edges with five equivalent GaS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.74–3.82 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with six equivalent CsS8 hexagonal bipyramids, edges with five equivalent CsS8 hexagonal bipyramids, and edges with two equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms.