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DOE OSTI2020

Materials Data on GaAgS2 by Materials Project

AgGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgS2 by Materials Project

AgGaS2 is Chalcopyrite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.62 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgS2 by Materials Project

AgGaS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.75 Å) Ag–S bond lengths. Ga3+ is bonded to six S2- atoms to form edge-sharing GaS6 octahedra. There are three shorter (2.44 Å) and three longer (2.54 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Ga3+ atoms to form distorted corner-sharing SGa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗