MgVAlS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second V site, V(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. Al(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent Al(1)S6 octahedra. There are three 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 V(2), and one Al(1) atom. In the second S site, S(2) is bonded to one Mg(1), one V(2), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2V trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one V(1), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2V trigonal pyramids.
MgVAlS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. The Mg(1)-S(2) bond length is 2.42 Å. The Mg(1)-S(3) bond length is 2.42 Å. Both Mg(1)-S(1) bond lengths are 2.44 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. Both V(1)-S(3) bond lengths are 2.48 Å. All V(1)-S(1) bond lengths are 2.45 Å. In the second V site, V(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. Both V(2)-S(2) bond lengths are 2.48 Å. All V(2)-S(1) bond lengths are 2.45 Å. Al(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent Al(1)S6 octahedra. Both Al(1)-S(1) bond lengths are 2.45 Å. Both Al(1)-S(2) bond lengths are 2.43 Å. Both Al(1)-S(3) bond lengths are 2.43 Å. There are three 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 V(2), and one Al(1) atom. In the second S site, S(2) is bonded to one Mg(1), one V(2), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2V trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one V(1), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2V trigonal pyramids.