Li2MnCo3O8 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(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the fifth Co site, Co(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the sixth Co site, Co(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(5), and one Co(6) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Co(5), and one Co(6) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(2), one Co(1), and one Co(5) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Co(2), and one Co(4) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(2), one Co(1), and one Co(6) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Mn(1), one Co(3), and one Co(4) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids.
Li2MnCo3O8 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(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The Li(1)-O(3) bond length is 2.12 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(5) bond length is 2.30 Å. The Li(1)-O(6) bond length is 2.25 Å. The Li(1)-O(7) bond length is 2.19 Å. The Li(1)-O(8) bond length is 2.22 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(2) bond length is 2.18 Å. The Li(2)-O(5) bond length is 2.21 Å. The Li(2)-O(6) bond length is 2.17 Å. The Li(2)-O(7) bond length is 2.11 Å. The Li(2)-O(8) bond length is 2.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Mn(1)-O(4) bond lengths are 1.94 Å. Both Mn(1)-O(6) bond lengths are 1.95 Å. Both Mn(1)-O(8) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Mn(2)-O(3) bond lengths are 1.94 Å. Both Mn(2)-O(5) bond lengths are 1.96 Å. Both Mn(2)-O(7) bond lengths are 1.93 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Both Co(1)-O(2) bond lengths are 1.87 Å. Both Co(1)-O(5) bond lengths are 1.96 Å. Both Co(1)-O(7) bond lengths are 2.14 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. Both Co(2)-O(1) bond lengths are 1.92 Å. Both Co(2)-O(4) bond lengths are 1.94 Å. Both Co(2)-O(6) bond lengths are 1.92 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. Both Co(3)-O(1) bond lengths are 1.90 Å. Both Co(3)-O(4) bond lengths are 1.92 Å. Both Co(3)-O(8) bond lengths are 1.87 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. Both Co(4)-O(1) bond lengths are 1.89 Å. Both Co(4)-O(6) bond lengths are 1.96 Å. Both Co(4)-O(8) bond lengths are 2.13 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. Both Co(5)-O(2) bond lengths are 1.87 Å. Both Co(5)-O(3) bond lengths are 1.90 Å. Both Co(5)-O(5) bond lengths are 1.91 Å. In the sixth Co site, Co(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. Both Co(6)-O(2) bond lengths are 2.00 Å. Both Co(6)-O(3) bond lengths are 2.01 Å. Both Co(6)-O(7) bond lengths are 1.87 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(5), and one Co(6) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Co(5), and one Co(6) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(2), one Co(1), and one Co(5) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Co(2), and one Co(4) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(2), one Co(1), and one Co(6) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Mn(1), one Co(3), and one Co(4) atom to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids.