Materials Data on Ga2CuAgS4 by Materials Project

Abstract

AgCuGa2S4 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 GaS4 tetrahedra. All Ag–S bond lengths are 2.54 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 GaS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form corner-sharing SGa2CuAg tetrahedra.