LiMnCo3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(14), one O(16), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent 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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(16), one O(2), one O(3), and one O(9) atom to form MnO6 octahedra that share  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, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(15), and one O(4) atom to form MnO6 octahedra that share  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, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(14), one O(16), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. In the third Co site, Co(3) is bonded to one O(1), one O(15), one O(3), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(16), one O(2), one O(4), one O(5), and one O(7) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the fifth Co site, Co(5) is bonded to one O(1), one O(11), one O(13), one O(3), one O(6), and one O(8) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(12), one O(14), one O(2), one O(4), one O(5), and one O(7) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(3), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Co(4), and one Co(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Co(3), and one Co(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(4), and one Co(6) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(4), and one Co(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(4), and one Co(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(3), and one Co(5) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(4) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(6) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(6) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(4) atom.
LiMnCo3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(14), one O(16), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. The Li(1)-O(11) bond length is 2.18 Å. The Li(1)-O(14) bond length is 2.17 Å. The Li(1)-O(16) bond length is 2.20 Å. The Li(1)-O(6) bond length is 2.26 Å. The Li(1)-O(7) bond length is 2.24 Å. The Li(1)-O(9) bond length is 2.26 Å. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent 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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. The Li(2)-O(10) bond length is 2.29 Å. The Li(2)-O(12) bond length is 2.31 Å. The Li(2)-O(13) bond length is 2.25 Å. The Li(2)-O(15) bond length is 2.29 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(8) bond length is 2.17 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(16), one O(2), one O(3), and one O(9) atom to form MnO6 octahedra that share  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, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The Mn(1)-O(11) bond length is 1.94 Å. The Mn(1)-O(14) bond length is 1.91 Å. The Mn(1)-O(16) bond length is 1.93 Å. The Mn(1)-O(2) bond length is 1.92 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(9) bond length is 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(15), and one O(4) atom to form MnO6 octahedra that share  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, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The Mn(2)-O(1) bond length is 1.94 Å. The Mn(2)-O(10) bond length is 1.92 Å. The Mn(2)-O(12) bond length is 1.92 Å. The Mn(2)-O(13) bond length is 1.93 Å. The Mn(2)-O(15) bond length is 1.93 Å. The Mn(2)-O(4) bond length is 1.90 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(14), one O(16), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. The Co(1)-O(11) bond length is 2.05 Å. The Co(1)-O(14) bond length is 1.99 Å. The Co(1)-O(16) bond length is 1.98 Å. The Co(1)-O(5) bond length is 2.01 Å. The Co(1)-O(8) bond length is 2.07 Å. The Co(1)-O(9) bond length is 2.00 Å. In the second Co site, Co(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. The Co(2)-O(10) bond length is 1.92 Å. The Co(2)-O(12) bond length is 1.90 Å. The Co(2)-O(13) bond length is 1.92 Å. The Co(2)-O(15) bond length is 1.93 Å. The Co(2)-O(6) bond length is 1.93 Å. The Co(2)-O(7) bond length is 1.89 Å. In the third Co site, Co(3) is bonded to one O(1), one O(15), one O(3), one O(6), one O(8), and one O(9) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The Co(3)-O(1) bond length is 1.89 Å. The Co(3)-O(15) bond length is 1.90 Å. The Co(3)-O(3) bond length is 1.88 Å. The Co(3)-O(6) bond length is 1.90 Å. The Co(3)-O(8) bond length is 1.89 Å. The Co(3)-O(9) bond length is 1.88 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(16), one O(2), one O(4), one O(5), and one O(7) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The Co(4)-O(10) bond length is 1.91 Å. The Co(4)-O(16) bond length is 1.90 Å. The Co(4)-O(2) bond length is 1.88 Å. The Co(4)-O(4) bond length is 1.89 Å. The Co(4)-O(5) bond length is 1.88 Å. The Co(4)-O(7) bond length is 1.90 Å. In the fifth Co site, Co(5) is bonded to one O(1), one O(11), one O(13), one O(3), one O(6), and one O(8) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The Co(5)-O(1) bond length is 1.91 Å. The Co(5)-O(11) bond length is 1.86 Å. The Co(5)-O(13) bond length is 1.91 Å. The Co(5)-O(3) bond length is 1.91 Å. The Co(5)-O(6) bond length is 1.89 Å. The Co(5)-O(8) bond length is 1.86 Å. In the sixth Co site, Co(6) is bonded to one O(12), one O(14), one O(2), one O(4), one O(5), and one O(7) atom to form CoO6 octahedra that share  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 Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The Co(6)-O(12) bond length is 1.93 Å. The Co(6)-O(14) bond length is 1.91 Å. The Co(6)-O(2) bond length is 1.92 Å. The Co(6)-O(4) bond length is 1.92 Å. The Co(6)-O(5) bond length is 1.91 Å. The Co(6)-O(7) bond length is 1.91 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(3), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Co(4), and one Co(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Co(3), and one Co(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(2), one Co(4), and one Co(6) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(4), and one Co(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(4), and one Co(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(3), and one Co(5) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(4) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(6) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(6) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(2), and one Co(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(4) atom.