Mg2Mo3InS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. Mo(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. In(1) is bonded to six equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted corner-sharing SMgMo3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one In(1) atom.
Mg2Mo3InS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Mg(1)-S(1) bond length is 2.52 Å. All Mg(1)-S(2) bond lengths are 2.47 Å. Mo(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Both Mo(1)-S(1) bond lengths are 2.54 Å. All Mo(1)-S(2) bond lengths are 2.52 Å. In(1) is bonded to six equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. 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 one Mg(1) and three equivalent Mo(1) atoms to form distorted corner-sharing SMgMo3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one In(1) atom.