Results for “Ag-Cu-In-S”

DOE OSTI2020

Materials Data on In2CuAgS4 by Materials Project

AgCuIn2S4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight InS4 tetrahedra. All Ag–S bond lengths are 2.56 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight InS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. All In–S bond lengths are 2.51 Å. In the second In3+ site, In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing SIn2CuAg tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗