Materials Data on InGa(AgS2)2 by Materials Project

Abstract

InGa(AgS2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.56 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight AgS4 tetrahedra. All In–S bond lengths are 2.51 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight AgS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SInGaAg2 tetrahedra.