MgVMoS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Mo(1)S6 octahedra. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), and two equivalent Mo(1) atoms to form distorted SMgVMo2 trigonal pyramids that share corners with six equivalent S(2)MgV2Mo trigonal pyramids, corners with six equivalent S(1)MgVMo2 trigonal pyramids,  an edgeedge with one S(1)MgVMo2 trigonal pyramid, and edges with two equivalent S(2)MgV2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Mo(1) atom to form distorted SMgV2Mo trigonal pyramids that share corners with six equivalent S(2)MgV2Mo trigonal pyramids, corners with six equivalent S(1)MgVMo2 trigonal pyramids,  an edgeedge with one S(2)MgV2Mo trigonal pyramid, and edges with two equivalent S(1)MgVMo2 trigonal pyramids.
MgVMoS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Both Mg(1)-S(1) bond lengths are 2.45 Å. Both Mg(1)-S(2) bond lengths are 2.46 Å. V(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Mo(1)S6 octahedra. Both V(1)-S(1) bond lengths are 2.47 Å. All V(1)-S(2) bond lengths are 2.47 Å. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Both Mo(1)-S(2) bond lengths are 2.50 Å. All Mo(1)-S(1) bond lengths are 2.50 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), and two equivalent Mo(1) atoms to form distorted SMgVMo2 trigonal pyramids that share corners with six equivalent S(2)MgV2Mo trigonal pyramids, corners with six equivalent S(1)MgVMo2 trigonal pyramids,  an edgeedge with one S(1)MgVMo2 trigonal pyramid, and edges with two equivalent S(2)MgV2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Mo(1) atom to form distorted SMgV2Mo trigonal pyramids that share corners with six equivalent S(2)MgV2Mo trigonal pyramids, corners with six equivalent S(1)MgVMo2 trigonal pyramids,  an edgeedge with one S(2)MgV2Mo trigonal pyramid, and edges with two equivalent S(1)MgVMo2 trigonal pyramids.