Li3Mn2CoO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)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 two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to three equivalent Li(2), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with three equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
Li3Mn2CoO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(4) bond length is 2.12 Å. There is one shorter (2.03 Å) and one longer (2.16 Å) Li(1)-O(5) bond length. There is one shorter (2.12 Å) and one longer (2.34 Å) Li(1)-O(6) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), and three equivalent O(2) atoms. The Li(2)-O(4) bond length is 2.29 Å. The Li(2)-O(5) bond length is 2.14 Å. There are a spread of Li(2)-O(2) bond distances ranging from 2.04-2.12 Å. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(3)-O(6) bond length is 2.19 Å. There is one shorter (2.06 Å) and one longer (2.11 Å) Li(3)-O(3) bond length. There are a spread of Li(3)-O(1) bond distances ranging from 2.10-2.36 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)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 two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. The Mn(1)-O(4) bond length is 2.06 Å. The Mn(1)-O(5) bond length is 1.95 Å. There is one shorter (1.92 Å) and one longer (2.18 Å) Mn(1)-O(2) bond length. There is one shorter (1.99 Å) and one longer (2.28 Å) Mn(1)-O(3) bond length. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(6) bond length is 1.91 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn(2)-O(1) bond length. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn(2)-O(4) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Co(1)-O(1) bond lengths are 2.14 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Co(1)-O(6) bond lengths. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Co(2)-O(2) bond lengths are 2.12 Å. There are two shorter (2.08 Å) and two longer (2.17 Å) Co(2)-O(5) bond lengths. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, and edges with four equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to three equivalent Li(2), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(6)Li3MnCo2 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, and edges with three equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra,  an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°.