Mn3CoO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Co(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms.
Mn3CoO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mn(1)-O(3) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.91 Å. Both Mn(1)-O(1) bond lengths are 1.94 Å. Both Mn(1)-O(2) bond lengths are 1.94 Å. Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co(1)-O(1) bond lengths are 1.90 Å. All Co(1)-O(2) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Co(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms.