Materials Data on InAgS2 by Materials Project

Abstract

AgInS2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 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 InS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra.