MgMoNiS4 is Spinel-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 to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Mg site, 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 Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Mo(1) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form MoS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Mo(1)S6 octahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with two equivalent Ni(2)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two S(3,3) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(2)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to two S(1,1) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. There are six 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 Ni(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo 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 Ni(1) atom. In the fourth S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo tetrahedra. In the fifth S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(1) atom. In the sixth S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(2) atom.
MgMoNiS4 is Spinel-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 to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Mg(1)-S(1) bond length is 2.45 Å. The Mg(1)-S(3) bond length is 2.45 Å. Both Mg(1)-S(2) bond lengths are 2.44 Å. In the second Mg site, 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 Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Mg(1)-S(1) bond length is 2.45 Å. The Mg(1)-S(3) bond length is 2.46 Å. Both Mg(1)-S(2) bond lengths are 2.44 Å. Mo(1) is bonded to two S(1,1); two S(2,2); and two S(3,3) atoms to form MoS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Mo(1)S6 octahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with two equivalent Ni(2)S6 octahedra. There is one shorter (2.44 Å) and one longer (2.45 Å) Mo(1)-S(1,1) bond length. Both Mo(1)-S(2,2) bond lengths are 2.48 Å. There is one shorter (2.44 Å) and one longer (2.45 Å) Mo(1)-S(3,3) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two S(3,3) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(2)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. Both Ni(1)-S(3,3) bond lengths are 2.50 Å. All Ni(1)-S(2,2) bond lengths are 2.35 Å. In the second Ni site, Ni(2) is bonded to two S(1,1) and four S(2,2) atoms to form NiS6 octahedra that share corners with six Mg(1,1)S4 tetrahedra; edges with two equivalent Ni(1)S6 octahedra; and edges with four equivalent Mo(1)S6 octahedra. Both Ni(2)-S(1,1) bond lengths are 2.49 Å. All Ni(2)-S(2,2) bond lengths are 2.36 Å. There are six 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 Ni(2) atom. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo 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 Ni(1) atom. In the fourth S site, S(2) is bonded to one Mg(1), one Mo(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing SMgNi2Mo tetrahedra. In the fifth S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(1) atom. In the sixth S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one Ni(2) atom.