Materials Data on CoCu2Sn3S8 by Materials Project

CoCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Co–S bond lengths are 2.39 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are one shorter (2.31 Å) and three longer (2.35 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Cu1+, and two equivalent Sn4+ atoms.