AgInS2 crystallizes in the trigonal P3m1 space group. Ag(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent Ag(1)S5 trigonal bipyramids and edges with six equivalent In(1)S5 trigonal bipyramids. In(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form InS5 trigonal bipyramids that share corners with eight equivalent In(1)S5 trigonal bipyramids and edges with six equivalent Ag(1)S5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ag(1) and two equivalent In(1) atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent S(1)In2Ag3 trigonal bipyramids and edges with six equivalent S(2)In3Ag2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ag(1) and three equivalent In(1) atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent S(2)In3Ag2 trigonal bipyramids and edges with six equivalent S(1)In2Ag3 trigonal bipyramids.
AgInS2 crystallizes in the trigonal P3m1 space group. Ag(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent Ag(1)S5 trigonal bipyramids and edges with six equivalent In(1)S5 trigonal bipyramids. There is one shorter (2.68 Å) and one longer (2.71 Å) Ag(1)-S(2) bond length. All Ag(1)-S(1) bond lengths are 2.63 Å. In(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form InS5 trigonal bipyramids that share corners with eight equivalent In(1)S5 trigonal bipyramids and edges with six equivalent Ag(1)S5 trigonal bipyramids. There is one shorter (2.66 Å) and one longer (2.73 Å) In(1)-S(1) bond length. All In(1)-S(2) bond lengths are 2.63 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ag(1) and two equivalent In(1) atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent S(1)In2Ag3 trigonal bipyramids and edges with six equivalent S(2)In3Ag2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ag(1) and three equivalent In(1) atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent S(2)In3Ag2 trigonal bipyramids and edges with six equivalent S(1)In2Ag3 trigonal bipyramids.