Materials Data on In10CuAgS16 by Materials Project

AgCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.39 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one AgS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.72 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All In–S bond lengths are 2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.