Materials Data on AgSnS2 by Materials Project

Abstract

AgSnS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.77 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Sn3+ atoms to form a mixture of corner and edge-sharing SAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Sn3+ atoms to form SAg4Sn2 octahedra that share corners with six equivalent SAg4Sn2 octahedra and edges with twelve SAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°.