Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent O sites. In the first O site, O(1) 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(4)Mn3Co trigonal pyramids and corners with six equivalent O(3)LiMn2Co trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Co(1) atom to form distorted OLiMn2Co trigonal pyramids that share  a cornercorner with one O(4)Mn3Co trigonal pyramid, corners with two equivalent O(3)LiMn2Co trigonal pyramids, corners with two equivalent O(1)LiMn3 trigonal pyramids,  an edgeedge with one O(4)Mn3Co trigonal pyramid, and edges with two equivalent O(3)LiMn2Co trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Co(1) atom to form distorted OMn3Co trigonal pyramids that share corners with three equivalent O(3)LiMn2Co trigonal pyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(3)LiMn2Co trigonal pyramids.
Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. The Li(1)-O(1) bond length is 2.10 Å. All Li(1)-O(2) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. All Li(2)-O(2) bond lengths are 2.07 Å. All Li(2)-O(3) bond lengths are 2.06 Å. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(4) bond length is 2.01 Å. Both Mn(1)-O(2) bond lengths are 1.90 Å. Both Mn(1)-O(3) bond lengths are 1.96 Å. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Co(1)-O(4) bond length is 2.06 Å. All Co(1)-O(3) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) 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(4)Mn3Co trigonal pyramids and corners with six equivalent O(3)LiMn2Co trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Co(1) atom to form distorted OLiMn2Co trigonal pyramids that share  a cornercorner with one O(4)Mn3Co trigonal pyramid, corners with two equivalent O(3)LiMn2Co trigonal pyramids, corners with two equivalent O(1)LiMn3 trigonal pyramids,  an edgeedge with one O(4)Mn3Co trigonal pyramid, and edges with two equivalent O(3)LiMn2Co trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Co(1) atom to form distorted OMn3Co trigonal pyramids that share corners with three equivalent O(3)LiMn2Co trigonal pyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(3)LiMn2Co trigonal pyramids.