MgCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(3), and one Ni(1) atom.
MgCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. The Mg(1)-O(1) bond length is 1.97 Å. The Mg(1)-O(2) bond length is 1.99 Å. The Mg(1)-O(4) bond length is 1.97 Å. The Mg(1)-O(6) bond length is 2.00 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The Co(1)-O(1) bond length is 1.92 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(4) bond length is 1.92 Å. The Co(1)-O(5) bond length is 1.85 Å. The Co(1)-O(6) bond length is 2.10 Å. The Co(1)-O(8) bond length is 1.85 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The Co(2)-O(2) bond length is 1.92 Å. The Co(2)-O(3) bond length is 1.89 Å. The Co(2)-O(4) bond length is 1.91 Å. The Co(2)-O(5) bond length is 1.84 Å. The Co(2)-O(6) bond length is 1.96 Å. The Co(2)-O(7) bond length is 1.84 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The Co(3)-O(1) bond length is 1.92 Å. The Co(3)-O(2) bond length is 1.92 Å. The Co(3)-O(3) bond length is 1.90 Å. The Co(3)-O(6) bond length is 1.96 Å. The Co(3)-O(7) bond length is 1.84 Å. The Co(3)-O(8) bond length is 1.84 Å. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The Ni(1)-O(1) bond length is 2.06 Å. The Ni(1)-O(2) bond length is 2.05 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-O(5) bond length is 2.09 Å. The Ni(1)-O(7) bond length is 2.10 Å. The Ni(1)-O(8) bond length is 2.10 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(3), and one Ni(1) atom.