MgTiWS4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Mg site, Mg(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. W(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form WS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one W(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent W(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Ti(1), and one W(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent W(1) atoms.
MgTiWS4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Both Mg(1)-S(1) bond lengths are 2.38 Å. Both Mg(1)-S(4) bond lengths are 2.41 Å. In the second Mg site, Mg(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Both Mg(2)-S(2) bond lengths are 2.41 Å. Both Mg(2)-S(3) bond lengths are 2.39 Å. Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. The Ti(1)-S(2) bond length is 2.51 Å. The Ti(1)-S(4) bond length is 2.51 Å. Both Ti(1)-S(1) bond lengths are 2.49 Å. Both Ti(1)-S(3) bond lengths are 2.49 Å. W(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form WS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The W(1)-S(1) bond length is 2.49 Å. The W(1)-S(3) bond length is 2.48 Å. Both W(1)-S(2) bond lengths are 2.48 Å. Both W(1)-S(4) bond lengths are 2.49 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one W(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent W(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Ti(1), and one W(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent W(1) atoms.