Li5Mn(CoO4)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Co(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with six equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with five equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(3)Li5Mn octahedra,  an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(3)Li5Mn octahedra, and edges with six equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with four equivalent O(4)Li3Co3 octahedra, and edges with five equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.
Li5Mn(CoO4)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(4) bond length is 2.13 Å. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. The Li(2)-O(2) bond length is 2.20 Å. The Li(2)-O(3) bond length is 2.13 Å. Both Li(2)-O(1) bond lengths are 2.17 Å. Both Li(2)-O(4) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Li(3)-O(1) bond lengths are 2.06 Å. All Li(3)-O(3) bond lengths are 2.09 Å. Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Mn(1)-O(3) bond lengths are 1.90 Å. All Mn(1)-O(1) bond lengths are 1.96 Å. Co(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two shorter (2.00 Å) and one longer (2.01 Å) Co(1)-O(2) bond length. There is one shorter (2.01 Å) and two longer (2.02 Å) Co(1)-O(4) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with six equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li5Mn octahedra,  an edgeedge with one O(3)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, and edges with five equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(3)Li5Mn octahedra,  an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(3)Li5Mn octahedra, and edges with six equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with four equivalent O(4)Li3Co3 octahedra, and edges with five equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.