Mg2W3MoS8 is Ilmenite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(5) atoms. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form MgS4 trigonal pyramids that share corners with three equivalent W(1)S6 octahedra and corners with six equivalent W(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-69°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids and edges with four equivalent W(2)S6 octahedra. In the second W site, W(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids, edges with two equivalent W(1)S6 octahedra, and edges with two equivalent W(2)S6 octahedra. Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent W(2), and one Mo(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), and two equivalent W(2) atoms. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(1), one W(1), and two equivalent W(2) atoms. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one W(2), and one Mo(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent W(2), and one Mo(1) atom.
Mg2W3MoS8 is Ilmenite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(5) atoms. The Mg(1)-S(1) bond length is 2.41 Å. The Mg(1)-S(4) bond length is 2.34 Å. Both Mg(1)-S(5) bond lengths are 2.40 Å. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form MgS4 trigonal pyramids that share corners with three equivalent W(1)S6 octahedra and corners with six equivalent W(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-69°. The Mg(2)-S(3) bond length is 2.48 Å. The Mg(2)-S(6) bond length is 2.36 Å. Both Mg(2)-S(2) bond lengths are 2.36 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids and edges with four equivalent W(2)S6 octahedra. The W(1)-S(3) bond length is 2.39 Å. The W(1)-S(4) bond length is 2.58 Å. Both W(1)-S(2) bond lengths are 2.46 Å. Both W(1)-S(5) bond lengths are 2.48 Å. In the second W site, W(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids, edges with two equivalent W(1)S6 octahedra, and edges with two equivalent W(2)S6 octahedra. The W(2)-S(1) bond length is 2.48 Å. The W(2)-S(2) bond length is 2.46 Å. The W(2)-S(3) bond length is 2.39 Å. The W(2)-S(4) bond length is 2.58 Å. The W(2)-S(5) bond length is 2.48 Å. The W(2)-S(6) bond length is 2.46 Å. Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms. The Mo(1)-S(1) bond length is 2.38 Å. The Mo(1)-S(6) bond length is 2.64 Å. Both Mo(1)-S(2) bond lengths are 2.64 Å. Both Mo(1)-S(5) bond lengths are 2.38 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent W(2), and one Mo(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), and two equivalent W(2) atoms. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(1), one W(1), and two equivalent W(2) atoms. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one W(2), and one Mo(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent W(2), and one Mo(1) atom.