Materials Data on Ag5(Sn3S8)2 by Materials Project

Ag5(Sn3S8)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Ag+1.60+ sites. In the first Ag+1.60+ site, Ag+1.60+ 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 three AgS6 octahedra, and edges with five SnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ag–S bond distances ranging from 2.60–2.79 Å. In the second Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six AgS6 octahedra, an edgeedge with one AgS6 octahedra, and edges with six SnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ag–S bond distances ranging from 2.73–2.84 Å. In the third Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four SnS6 octahedra, edges with two AgS6 octahedra, and edges with five SnS6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ag–S bond distances ranging from 2.59–2.77 Å. In the fourth Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share edges with two equivalent AgS6 octahedra and edges with six SnS6 octahedra. There are four shorter (2.64 Å) and two longer (2.70 Å) Ag–S bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with four SnS6 octahedra and edges with five AgS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four AgS6 octahedra, edges with four AgS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Sn–S bond distances ranging from 2.56–2.64 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with four SnS6 octahedra and edges with six AgS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with three AgS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are four shorter (2.57 Å) and two longer (2.69 Å) Sn–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two Ag+1.60+ and three Sn4+ atoms to form SAg2Sn3 square pyramids that share corners with two equivalent SAg3Sn2 square pyramids and edges with two SAg2Sn3 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag+1.60+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded to three Ag+1.60+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SAg3Sn2 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ag+1.60+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms.