Li6Mn5CoO12 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(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-66°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-67°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Li(2)O5 trigonal bipyramids, corners with four equivalent Li(3)O5 trigonal bipyramids, edges with six equivalent Mn(3)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li2Mn3 trigonal bipyramid, corners with three equivalent O(3)Li2Mn3 trigonal bipyramids, corners with three equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid, edges with two equivalent O(3)Li2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-67°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and  an edgeedge with one O(3)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li2Mn3 trigonal bipyramid, corners with three equivalent O(1)Li2Mn3 trigonal bipyramids, corners with three equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li2Mn3 trigonal bipyramid, edges with two equivalent O(1)Li2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-68°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(3)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with three equivalent O(1)Li2Mn3 trigonal bipyramids, corners with three equivalent O(3)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid, edges with two equivalent O(1)Li2Mn3 trigonal bipyramids, and edges with two equivalent O(3)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-69°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(3)Li2Mn3 trigonal bipyramids, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(6)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, and  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°.
Li6Mn5CoO12 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(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-66°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(2) bond length is 2.13 Å. The Li(1)-O(4) bond length is 2.25 Å. The Li(1)-O(5) bond length is 2.05 Å. The Li(1)-O(6) bond length is 2.18 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-67°. The Li(2)-O(1) bond length is 2.02 Å. The Li(2)-O(2) bond length is 2.24 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(4) bond length is 2.13 Å. The Li(2)-O(6) bond length is 2.18 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-66°. The Li(3)-O(2) bond length is 2.17 Å. The Li(3)-O(3) bond length is 2.05 Å. The Li(3)-O(4) bond length is 2.17 Å. The Li(3)-O(5) bond length is 2.05 Å. The Li(3)-O(6) bond length is 2.15 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Li(2)O5 trigonal bipyramids, corners with four equivalent Li(3)O5 trigonal bipyramids, edges with six equivalent Mn(3)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. Both Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-O(3) bond lengths are 2.34 Å. Both Mn(1)-O(5) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. There is one shorter (1.95 Å) and one longer (2.37 Å) Mn(2)-O(2) bond length. There is one shorter (1.95 Å) and one longer (2.37 Å) Mn(2)-O(4) bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn(2)-O(6) bond length. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There is one shorter (1.95 Å) and one longer (2.33 Å) Mn(3)-O(1) bond length. Both Mn(3)-O(3) bond lengths are 1.96 Å. There is one shorter (1.96 Å) and one longer (2.34 Å) Mn(3)-O(5) bond length. Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. Both Co(1)-O(2) bond lengths are 1.92 Å. Both Co(1)-O(4) bond lengths are 1.92 Å. Both Co(1)-O(6) bond lengths are 2.36 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li2Mn3 trigonal bipyramid, corners with three equivalent O(3)Li2Mn3 trigonal bipyramids, corners with three equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(6)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid, edges with two equivalent O(3)Li2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-67°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and  an edgeedge with one O(3)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li2Mn3 trigonal bipyramid, corners with three equivalent O(1)Li2Mn3 trigonal bipyramids, corners with three equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(2)Li3Mn2Co octahedra,  an edgeedge with one O(3)Li2Mn3 trigonal bipyramid, edges with two equivalent O(1)Li2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-68°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(3)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, and  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with three equivalent O(1)Li2Mn3 trigonal bipyramids, corners with three equivalent O(3)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid, edges with two equivalent O(1)Li2Mn3 trigonal bipyramids, and edges with two equivalent O(3)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-69°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(6)Li3Mn2Co octahedra, corners with two equivalent O(3)Li2Mn3 trigonal bipyramids, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(6)Li3Mn2Co octahedra, edges with four equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, and  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°.