Li2Mn2CoO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)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, 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 7-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Li(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, 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 7-9°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two 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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with four equivalent O(1)Li3MnCo2 octahedra,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid, edges with two equivalent O(6)Li2Mn2Co square pyramids, edges with two equivalent O(3)Li2Mn3 square pyramids, edges with two equivalent O(4)Li2Mn3 square pyramids, and edges with four equivalent O(2)Li2MnCo2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Co(1), and one Co(2) atom to form OLi2MnCo2 square pyramids that share  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid, corners with two equivalent O(4)Li2Mn3 square pyramids, corners with four equivalent O(2)Li2MnCo2 square pyramids, edges with four equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid, and  an edgeedge with one O(4)Li2Mn3 square pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), and two equivalent Mn(2) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(1)Li3MnCo2 octahedra,  a cornercorner with one O(3)Li2Mn3 square pyramid,  a cornercorner with one O(4)Li2Mn3 square pyramid,  a cornercorner with one O(2)Li2MnCo2 square pyramid, corners with three equivalent O(6)Li2Mn2Co square pyramids, edges with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnCo2 square pyramid, and edges with two equivalent O(4)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid,  a cornercorner with one O(4)Li2Mn3 square pyramid, corners with two equivalent O(2)Li2MnCo2 square pyramids, edges with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnCo2 square pyramid, edges with two equivalent O(6)Li2Mn2Co square pyramids, and edges with two equivalent O(3)Li2Mn3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Co(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Mn(1), one Mn(2), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(1)Li3MnCo2 octahedra,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(4)Li2Mn3 square pyramid,  a cornercorner with one O(2)Li2MnCo2 square pyramid, corners with three equivalent O(3)Li2Mn3 square pyramids, edges with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnCo2 square pyramid, and edges with two equivalent O(4)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 9°.
Li2Mn2CoO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-10°. Both Li(1)-O(1) bond lengths are 2.23 Å. Both Li(1)-O(2) bond lengths are 2.13 Å. Both Li(1)-O(3) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)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, 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 7-13°. Both Li(2)-O(1) bond lengths are 2.18 Å. Both Li(2)-O(2) bond lengths are 2.22 Å. Both Li(2)-O(4) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. The Li(3)-O(1) bond length is 2.25 Å. The Li(3)-O(3) bond length is 2.14 Å. The Li(3)-O(4) bond length is 2.31 Å. The Li(3)-O(5) bond length is 2.10 Å. Both Li(3)-O(6) bond lengths are 2.12 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. The Mn(1)-O(2) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(5) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.92 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Mn(1)-O(4) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. The Mn(2)-O(1) bond length is 1.94 Å. The Mn(2)-O(4) bond length is 2.04 Å. The Mn(2)-O(5) bond length is 1.99 Å. The Mn(2)-O(6) bond length is 2.18 Å. There is one shorter (1.94 Å) and one longer (2.24 Å) Mn(2)-O(3) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent Li(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, 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 7-9°. Both Co(1)-O(1) bond lengths are 2.03 Å. Both Co(1)-O(2) bond lengths are 2.11 Å. Both Co(1)-O(5) bond lengths are 1.98 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two 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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-14°. Both Co(2)-O(1) bond lengths are 2.09 Å. Both Co(2)-O(2) bond lengths are 2.08 Å. Both Co(2)-O(6) bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with four equivalent O(1)Li3MnCo2 octahedra,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid, edges with two equivalent O(6)Li2Mn2Co square pyramids, edges with two equivalent O(3)Li2Mn3 square pyramids, edges with two equivalent O(4)Li2Mn3 square pyramids, and edges with four equivalent O(2)Li2MnCo2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Co(1), and one Co(2) atom to form OLi2MnCo2 square pyramids that share  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid, corners with two equivalent O(4)Li2Mn3 square pyramids, corners with four equivalent O(2)Li2MnCo2 square pyramids, edges with four equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid, and  an edgeedge with one O(4)Li2Mn3 square pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), and two equivalent Mn(2) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(1)Li3MnCo2 octahedra,  a cornercorner with one O(3)Li2Mn3 square pyramid,  a cornercorner with one O(4)Li2Mn3 square pyramid,  a cornercorner with one O(2)Li2MnCo2 square pyramid, corners with three equivalent O(6)Li2Mn2Co square pyramids, edges with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnCo2 square pyramid, and edges with two equivalent O(4)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi2Mn3 square pyramids that share  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(3)Li2Mn3 square pyramid,  a cornercorner with one O(4)Li2Mn3 square pyramid, corners with two equivalent O(2)Li2MnCo2 square pyramids, edges with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(4)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnCo2 square pyramid, edges with two equivalent O(6)Li2Mn2Co square pyramids, and edges with two equivalent O(3)Li2Mn3 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Co(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Mn(1), one Mn(2), and one Co(2) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(1)Li3MnCo2 octahedra,  a cornercorner with one O(6)Li2Mn2Co square pyramid,  a cornercorner with one O(4)Li2Mn3 square pyramid,  a cornercorner with one O(2)Li2MnCo2 square pyramid, corners with three equivalent O(3)Li2Mn3 square pyramids, edges with two equivalent O(1)Li3MnCo2 octahedra,  an edgeedge with one O(6)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2MnCo2 square pyramid, and edges with two equivalent O(4)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 9°.