Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLiMn2Co tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(2), and one Co(1) atom.
Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.10 Å. Both Li(1)-O(2) bond lengths are 1.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. Both Mn(1)-O(1) bond lengths are 2.21 Å. All Mn(1)-O(2) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.92 Å. Both Mn(2)-O(2) bond lengths are 1.95 Å. Both Mn(2)-O(3) bond lengths are 1.96 Å. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. Both Co(1)-O(3) bond lengths are 1.96 Å. All Co(1)-O(2) bond lengths are 1.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLiMn2Co tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(2), and one Co(1) atom.