MgMoFeS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Mo(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), two equivalent Mo(1), and one Fe(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SMgFe2Mo tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Fe(1) atom.
MgMoFeS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The Mg(1)-S(1) bond length is 2.44 Å. The Mg(1)-S(3) bond length is 2.43 Å. Both Mg(1)-S(2) bond lengths are 2.39 Å. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. Both Mo(1)-S(1) bond lengths are 2.46 Å. Both Mo(1)-S(2) bond lengths are 2.48 Å. Both Mo(1)-S(3) bond lengths are 2.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Both Fe(1)-S(3) bond lengths are 2.34 Å. All Fe(1)-S(2) bond lengths are 2.32 Å. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Both Fe(2)-S(1) bond lengths are 2.34 Å. All Fe(2)-S(2) bond lengths are 2.32 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), two equivalent Mo(1), and one Fe(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SMgFe2Mo tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Fe(1) atom.