Materials Data on InAgS2 by Materials Project

Abstract

AgInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent InS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ag–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SIn3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.