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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsGaS2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGaS3 by Materials Project

CsGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine S+1.33- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.05 Å. Ga3+ is bonded to four S+1.33- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the second S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Ga3+ atom. In the third S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa3S5 by Materials Project

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.

36 MATERIALS SCIENCE↗