Materials Data on AlIn(AgS2)2 by Materials Project

Abstract

InAl(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 AlS4 tetrahedra. All Ag–S bond lengths are 2.59 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 AlS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight AgS4 tetrahedra. All In–S bond lengths are 2.50 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight AgS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two Ag1+, one In3+, and one Al3+ atom to form corner-sharing SAlInAg2 tetrahedra.