Materials Data on In2CuS4 by Materials Project

CuIn2S4 is Spinel structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms.