Materials Data on In2CuAgS4 by Materials Project

Abstract

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.