Materials Data on Fe2AgS3 by Materials Project

AgFe2S3 is lead oxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with five equivalent AgS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.14–2.16 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with five equivalent AgS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with ten FeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Fe+2.50+ and two equivalent Ag1+ atoms to form corner-sharing SFe2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Fe+2.50+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Fe+2.50+ and one Ag1+ atom.