Materials Data on Co3Cu(SnS4)2 by Materials Project

Co3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are two shorter (2.25 Å) and two longer (2.31 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Co–S bond distances ranging from 2.29–2.38 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CoS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Cu2+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one Cu2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Sn4+ atom.