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), one O(6), one O(7), and one O(8) atom to form distorted MgO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra,  a faceface with one Co(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three inequivalent Co sites. In the first Co site, Co(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 CoO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Co site, Co(2) 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 four equivalent Mg(1)O6 octahedra, 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 corner-sharing octahedral tilt angles range from 45-50°. In the third Co site, Co(3) 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 four equivalent Mg(1)O6 octahedra, 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 corner-sharing octahedral tilt angles range from 40-46°. Ni(1) 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 NiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(2)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(7)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid,  an edgeedge with one O(2)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid,  an edgeedge with one O(7)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(1)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid, corners with four equivalent O(7)MgCo2Ni trigonal pyramids,  an edgeedge with one O(1)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(2), one Co(3), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(1)MgCo2Ni trigonal pyramid,  a cornercorner with one O(2)MgCo2Ni trigonal pyramid,  a cornercorner with one O(7)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid,  an edgeedge with one O(1)MgCo2Ni trigonal pyramid,  an edgeedge with one O(2)MgCo2Ni trigonal pyramid,  an edgeedge with one O(7)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the seventh O site, O(7) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(1)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid, corners with four equivalent O(2)MgCo2Ni trigonal pyramids,  an edgeedge with one O(1)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), 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), one O(6), one O(7), and one O(8) atom to form distorted MgO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, corners with four equivalent Co(3)O6 octahedra,  a faceface with one Co(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. The Mg(1)-O(1) bond length is 2.19 Å. The Mg(1)-O(2) bond length is 2.16 Å. The Mg(1)-O(4) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 2.09 Å. The Mg(1)-O(7) bond length is 2.11 Å. The Mg(1)-O(8) bond length is 2.25 Å. There are three inequivalent Co sites. In the first Co site, Co(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 CoO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(2) bond length is 1.93 Å. The Co(1)-O(4) bond length is 1.91 Å. The Co(1)-O(5) bond length is 1.81 Å. The Co(1)-O(7) bond length is 1.94 Å. The Co(1)-O(8) bond length is 1.90 Å. In the second Co site, Co(2) 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 four equivalent Mg(1)O6 octahedra, 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 corner-sharing octahedral tilt angles range from 45-50°. The Co(2)-O(1) bond length is 2.11 Å. The Co(2)-O(3) bond length is 1.88 Å. The Co(2)-O(4) bond length is 2.04 Å. The Co(2)-O(5) bond length is 2.00 Å. The Co(2)-O(6) bond length is 1.94 Å. The Co(2)-O(8) bond length is 2.09 Å. In the third Co site, Co(3) 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 four equivalent Mg(1)O6 octahedra, 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 corner-sharing octahedral tilt angles range from 40-46°. The Co(3)-O(2) bond length is 2.06 Å. The Co(3)-O(3) bond length is 2.02 Å. The Co(3)-O(4) bond length is 1.93 Å. The Co(3)-O(5) bond length is 1.94 Å. The Co(3)-O(6) bond length is 2.05 Å. The Co(3)-O(7) bond length is 2.10 Å. Ni(1) 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 NiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Ni(1)-O(1) bond length is 1.91 Å. The Ni(1)-O(2) bond length is 1.91 Å. The Ni(1)-O(3) bond length is 1.86 Å. The Ni(1)-O(6) bond length is 1.90 Å. The Ni(1)-O(7) bond length is 1.89 Å. The Ni(1)-O(8) bond length is 1.89 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(2), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(2)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(7)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid,  an edgeedge with one O(2)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid,  an edgeedge with one O(7)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(1)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid, corners with four equivalent O(7)MgCo2Ni trigonal pyramids,  an edgeedge with one O(1)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(2), one Co(3), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(1)MgCo2Ni trigonal pyramid,  a cornercorner with one O(2)MgCo2Ni trigonal pyramid,  a cornercorner with one O(7)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid,  an edgeedge with one O(1)MgCo2Ni trigonal pyramid,  an edgeedge with one O(2)MgCo2Ni trigonal pyramid,  an edgeedge with one O(7)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the seventh O site, O(7) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(1)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(4)MgCo3 trigonal pyramid, corners with four equivalent O(2)MgCo2Ni trigonal pyramids,  an edgeedge with one O(1)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(4)MgCo3 trigonal pyramid. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom.