Materials Data on InAgS2 by Materials Project

Abstract

AgInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent InS6 octahedra, edges with six equivalent AgS6 octahedra, and faces with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are four shorter (2.70 Å) and two longer (3.22 Å) Ag–S bond lengths. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with twelve equivalent AgS6 octahedra, edges with six equivalent InS6 octahedra, and faces with two equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are two shorter (2.67 Å) and four longer (2.68 Å) In–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.