Materials Data on Cs2GaFeS4 by Materials Project

Abstract

Cs2FeGaS4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with two equivalent GaS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, edges with six CsS8 hexagonal bipyramids, edges with two equivalent FeS4 tetrahedra, edges with three equivalent GaS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.69–3.79 Å. In the second Cs1+ site, Cs1+ is bonded to eight S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with two equivalent FeS4 tetrahedra, corners with four equivalent GaS4 tetrahedra, edges with six CsS8 hexagonal bipyramids, edges with two equivalent GaS4 tetrahedra, edges with three equivalent FeS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.69–3.79 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six CsS8 hexagonal bipyramids, edges with five CsS8 hexagonal bipyramids, and edges with two equivalent GaS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six CsS8 hexagonal bipyramids, edges with five CsS8 hexagonal bipyramids, and edges with two equivalent FeS4 tetrahedra. All Ga–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Fe3+, and one Ga3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Fe3+, and one Ga3+ atom.