Mg2VIn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the second In site, In(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the third In site, In(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(2) atom.
Mg2VIn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. The Mg(1)-S(1) bond length is 2.50 Å. The Mg(1)-S(2) bond length is 2.50 Å. The Mg(1)-S(3) bond length is 2.46 Å. The Mg(1)-S(4) bond length is 2.49 Å. V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. Both V(1)-S(1) bond lengths are 2.48 Å. Both V(1)-S(2) bond lengths are 2.47 Å. Both V(1)-S(4) bond lengths are 2.49 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. Both In(1)-S(2) bond lengths are 2.67 Å. Both In(1)-S(3) bond lengths are 2.61 Å. Both In(1)-S(4) bond lengths are 2.65 Å. In the second In site, In(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. Both In(2)-S(1) bond lengths are 2.67 Å. Both In(2)-S(3) bond lengths are 2.62 Å. Both In(2)-S(4) bond lengths are 2.66 Å. In the third In site, In(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. Both In(3)-S(1) bond lengths are 2.65 Å. Both In(3)-S(2) bond lengths are 2.66 Å. Both In(3)-S(3) bond lengths are 2.62 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one In(1), and one In(2) atom.