Materials Data on FeCu2Sn3S8 by Materials Project

Cu2FeSn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Fe–S bond lengths are 2.34 Å. Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are one shorter (2.29 Å) and three longer (2.37 Å) Cu–S bond lengths. Sn+3.33+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. All Sn–S bond lengths are 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.50+, and two equivalent Sn+3.33+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Sn+3.33+ atoms.