Mg2W3NiS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. Ni(1) is bonded to six equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent W(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing SMgNiW2 tetrahedra.
Mg2W3NiS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Mg(1)-S(1) bond length is 2.46 Å. All Mg(1)-S(2) bond lengths are 2.37 Å. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. Both W(1)-S(1) bond lengths are 2.47 Å. All W(1)-S(2) bond lengths are 2.45 Å. Ni(1) is bonded to six equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. All Ni(1)-S(2) bond lengths are 2.37 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent W(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing SMgNiW2 tetrahedra.