Materials Data on GaAgS2 by Materials Project

Abstract

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.