Materials Data on Ag4Sn3S8 by Materials Project

Abstract

Ag4Sn3S8 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ag–S bond lengths are 2.88 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with five AgS6 octahedra, and edges with five equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Ag–S bond distances ranging from 2.62–2.91 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with seven AgS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are four shorter (2.59 Å) and two longer (2.65 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sn4+ atoms to form SAg3Sn3 octahedra that share corners with six equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with nine equivalent SAg3Sn2 square pyramids. In the second S2- site, S2- is bonded to three Ag1+ and two equivalent Sn4+ atoms to form SAg3Sn2 square pyramids that share corners with two equivalent SAg3Sn3 octahedra, corners with seven equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with five equivalent SAg3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°.