Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) 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 four equivalent Li(1)O6 octahedra, and edges with five equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six 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 3-6°. Co(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with six equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) 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 corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with six equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.
Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) 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 four equivalent Li(1)O6 octahedra, and edges with five equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Li(1)-O(2) bond length is 2.19 Å. Both Li(1)-O(3) bond lengths are 2.12 Å. There are a spread of Li(1)-O(1) bond distances ranging from 2.12-2.24 Å. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(2)-O(3) bond lengths are 2.16 Å. There are two shorter (2.12 Å) and two longer (2.22 Å) Li(2)-O(2) bond lengths. Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six 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 3-6°. Both Mn(1)-O(2) bond lengths are 2.06 Å. There are two shorter (1.93 Å) and two longer (2.20 Å) Mn(1)-O(3) bond lengths. Co(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Co(1)-O(3) bond length is 2.08 Å. There is one shorter (1.95 Å) and one longer (2.13 Å) Co(1)-O(2) bond length. There are a spread of Co(1)-O(1) bond distances ranging from 1.92-2.09 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with six equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) 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 corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with six equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.