Materials Data on InAgS2 by Materials Project

Abstract

AgInS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to five S2- atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent AgS5 trigonal bipyramids and edges with six equivalent InS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.63–2.71 Å. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with eight equivalent InS5 trigonal bipyramids and edges with six equivalent AgS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and two equivalent In3+ atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent SIn2Ag3 trigonal bipyramids and edges with six equivalent SIn3Ag2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent In3+ atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent SIn3Ag2 trigonal bipyramids and edges with six equivalent SIn2Ag3 trigonal bipyramids.