Materials Data on InAgS2 by Materials Project

Abstract

AgInS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent AgS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.64 Å) Ag–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent AgS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.61 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing SIn3Ag tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing SInAg3 tetrahedra.