Mg2MoFe3S8 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 Mo(1)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with three equivalent Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 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(3)S6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 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 four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), one Fe(2), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form SMgFe3 tetrahedra that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(2)MgFe2Mo trigonal pyramid.
Mg2MoFe3S8 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 Mo(1)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with three equivalent Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Mg(1)-S(1) bond length is 2.43 Å. The Mg(1)-S(2) bond length is 2.43 Å. The Mg(1)-S(3) bond length is 2.44 Å. The Mg(1)-S(4) bond length is 2.43 Å. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. Both Mo(1)-S(1) bond lengths are 2.47 Å. Both Mo(1)-S(2) bond lengths are 2.46 Å. Both Mo(1)-S(4) bond lengths are 2.46 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. Both Fe(1)-S(2) bond lengths are 2.31 Å. Both Fe(1)-S(3) bond lengths are 2.32 Å. Both Fe(1)-S(4) bond lengths are 2.31 Å. In the second Fe site, Fe(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 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(3)S6 octahedra. Both Fe(2)-S(1) bond lengths are 2.31 Å. Both Fe(2)-S(3) bond lengths are 2.32 Å. Both Fe(2)-S(4) bond lengths are 2.32 Å. In the third Fe site, Fe(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 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 Fe(3)-S(1) bond lengths are 2.31 Å. Both Fe(3)-S(2) bond lengths are 2.32 Å. Both Fe(3)-S(3) bond lengths are 2.32 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), one Fe(2), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form SMgFe3 tetrahedra that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(2)MgFe2Mo trigonal pyramid.