Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Li(1)-O(3) bond lengths are 2.09 Å. All Li(1)-O(2) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(2)-O(2) bond length is 2.13 Å. Both Li(2)-O(3) bond lengths are 2.16 Å. There is one shorter (2.08 Å) and two longer (2.22 Å) Li(2)-O(1) bond lengths. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Mn(1)-O(1) bond lengths are 1.92 Å. All Mn(1)-O(2) bond lengths are 2.10 Å. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. The Co(1)-O(2) bond length is 1.92 Å. Both Co(1)-O(1) bond lengths are 2.11 Å. There is one shorter (1.93 Å) and two longer (2.10 Å) Co(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(3)Li3Co3 octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with four equivalent O(1)Li3MnCo2 octahedra, edges with four equivalent O(3)Li3Co3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.