Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. 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, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. 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, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Co(1) atom to form distorted OLiMn2Co tetrahedra that share corners with two equivalent O(2)LiMn2Co tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 trigonal pyramid, edges with two equivalent O(2)LiMn2Co tetrahedra, and  an edgeedge with one O(3)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(2)LiMn2Co tetrahedra, corners with three equivalent O(4)LiMn3 tetrahedra, and edges with three equivalent O(2)LiMn2Co tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent O(2)LiMn2Co tetrahedra and corners with three equivalent O(3)LiMn3 trigonal pyramids.
Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(1)-O(3) bond length is 2.15 Å. All Li(1)-O(2) bond lengths are 1.94 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. The Li(2)-O(4) bond length is 1.80 Å. All Li(2)-O(1) bond lengths are 1.92 Å. 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, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 1.94 Å. Both Mn(1)-O(1) bond lengths are 1.96 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, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Co(1)-O(1) bond lengths are 2.07 Å. All Co(1)-O(2) bond lengths are 2.18 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Co(1) atom to form distorted OLiMn2Co tetrahedra that share corners with two equivalent O(2)LiMn2Co tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 trigonal pyramid, edges with two equivalent O(2)LiMn2Co tetrahedra, and  an edgeedge with one O(3)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(2)LiMn2Co tetrahedra, corners with three equivalent O(4)LiMn3 tetrahedra, and edges with three equivalent O(2)LiMn2Co tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent O(2)LiMn2Co tetrahedra and corners with three equivalent O(3)LiMn3 trigonal pyramids.