Li7Mn3Co3O16 crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(12), one O(2), and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(5)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(5), one O(9), and two equivalent O(10) atoms. In the fourth Li site, Li(4) is bonded to one O(3), one O(9), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Co(2)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(12), one O(9), two equivalent O(10), and two equivalent O(8) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(5), two equivalent Mn(1), and one Co(1) atom to form OLi2Mn2Co square pyramids that share corners with two equivalent O(11)Li2MnCo2 trigonal bipyramids, corners with two equivalent O(6)Li3MnCo trigonal bipyramids, and edges with two equivalent O(7)Li3Mn2 square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), two equivalent Li(5), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(2), one Li(5), one Mn(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Mn(1), and one Co(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(5), one Mn(2), and one Co(2) atom to form distorted OLi3MnCo trigonal bipyramids that share  a cornercorner with one O(1)Li2Mn2Co square pyramid, corners with three equivalent O(10)Li3MnCo square pyramids,  a cornercorner with one O(11)Li2MnCo2 trigonal bipyramid,  a cornercorner with one O(6)Li3MnCo trigonal bipyramid,  an edgeedge with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3MnCo square pyramid,  an edgeedge with one O(11)Li2MnCo2 trigonal bipyramid, and  an edgeedge with one O(6)Li3MnCo trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(2), two equivalent Li(5), and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share edges with two equivalent O(1)Li2Mn2Co square pyramids,  an edgeedge with one O(11)Li2MnCo2 trigonal bipyramid, and edges with two equivalent O(6)Li3MnCo trigonal bipyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), one Mn(1), and one Co(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), and two equivalent Co(2) atoms. In the tenth O site, O(10) is bonded to one Li(3), one Li(4), one Li(6), one Mn(2), and one Co(2) atom to form distorted OLi3MnCo square pyramids that share corners with three equivalent O(6)Li3MnCo trigonal bipyramids, edges with two equivalent O(10)Li3MnCo square pyramids,  an edgeedge with one O(11)Li2MnCo2 trigonal bipyramid, and  an edgeedge with one O(6)Li3MnCo trigonal bipyramid. In the eleventh O site, O(11) is bonded to two equivalent Li(5), one Mn(2), and two equivalent Co(2) atoms to form distorted OLi2MnCo2 trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2Co square pyramids, corners with two equivalent O(6)Li3MnCo trigonal bipyramids,  an edgeedge with one O(7)Li3Mn2 square pyramid, edges with two equivalent O(10)Li3MnCo square pyramids, and edges with two equivalent O(6)Li3MnCo trigonal bipyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), and two equivalent Mn(1) atoms.
Li7Mn3Co3O16 crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(12), one O(2), and two equivalent O(8) atoms. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.83 Å. Both Li(1)-O(8) bond lengths are 1.94 Å. In the second Li site, Li(2) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(5)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Li(2)-O(3) bond length is 2.08 Å. The Li(2)-O(7) bond length is 2.02 Å. Both Li(2)-O(4) bond lengths are 2.13 Å. Both Li(2)-O(6) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(5), one O(9), and two equivalent O(10) atoms. The Li(3)-O(5) bond length is 1.90 Å. The Li(3)-O(9) bond length is 1.98 Å. Both Li(3)-O(10) bond lengths are 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(9), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Co(2)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. The Li(4)-O(3) bond length is 1.99 Å. The Li(4)-O(9) bond length is 2.08 Å. Both Li(4)-O(10) bond lengths are 2.03 Å. Both Li(4)-O(6) bond lengths are 1.97 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. The Li(5)-O(1) bond length is 2.16 Å. The Li(5)-O(11) bond length is 2.22 Å. The Li(5)-O(3) bond length is 2.24 Å. The Li(5)-O(4) bond length is 2.07 Å. The Li(5)-O(6) bond length is 2.04 Å. The Li(5)-O(7) bond length is 2.10 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(12), one O(9), two equivalent O(10), and two equivalent O(8) atoms. The Li(6)-O(12) bond length is 2.07 Å. The Li(6)-O(9) bond length is 2.59 Å. Both Li(6)-O(10) bond lengths are 2.32 Å. Both Li(6)-O(8) bond lengths are 2.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. The Mn(1)-O(1) bond length is 1.95 Å. The Mn(1)-O(12) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-O(5) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.92 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. The Mn(2)-O(11) bond length is 1.95 Å. The Mn(2)-O(2) bond length is 1.93 Å. Both Mn(2)-O(10) bond lengths are 1.94 Å. Both Mn(2)-O(6) bond lengths are 1.93 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Co(1)-O(1) bond length is 1.92 Å. The Co(1)-O(5) bond length is 1.94 Å. Both Co(1)-O(4) bond lengths are 1.87 Å. Both Co(1)-O(8) bond lengths are 1.84 Å. In the second Co site, Co(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The Co(2)-O(10) bond length is 1.89 Å. The Co(2)-O(11) bond length is 1.93 Å. The Co(2)-O(2) bond length is 1.91 Å. The Co(2)-O(3) bond length is 1.91 Å. The Co(2)-O(6) bond length is 1.89 Å. The Co(2)-O(9) bond length is 1.87 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(5), two equivalent Mn(1), and one Co(1) atom to form OLi2Mn2Co square pyramids that share corners with two equivalent O(11)Li2MnCo2 trigonal bipyramids, corners with two equivalent O(6)Li3MnCo trigonal bipyramids, and edges with two equivalent O(7)Li3Mn2 square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), two equivalent Li(5), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(2), one Li(5), one Mn(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Mn(1), and one Co(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(5), one Mn(2), and one Co(2) atom to form distorted OLi3MnCo trigonal bipyramids that share  a cornercorner with one O(1)Li2Mn2Co square pyramid, corners with three equivalent O(10)Li3MnCo square pyramids,  a cornercorner with one O(11)Li2MnCo2 trigonal bipyramid,  a cornercorner with one O(6)Li3MnCo trigonal bipyramid,  an edgeedge with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3MnCo square pyramid,  an edgeedge with one O(11)Li2MnCo2 trigonal bipyramid, and  an edgeedge with one O(6)Li3MnCo trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(2), two equivalent Li(5), and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share edges with two equivalent O(1)Li2Mn2Co square pyramids,  an edgeedge with one O(11)Li2MnCo2 trigonal bipyramid, and edges with two equivalent O(6)Li3MnCo trigonal bipyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), one Mn(1), and one Co(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), and two equivalent Co(2) atoms. In the tenth O site, O(10) is bonded to one Li(3), one Li(4), one Li(6), one Mn(2), and one Co(2) atom to form distorted OLi3MnCo square pyramids that share corners with three equivalent O(6)Li3MnCo trigonal bipyramids, edges with two equivalent O(10)Li3MnCo square pyramids,  an edgeedge with one O(11)Li2MnCo2 trigonal bipyramid, and  an edgeedge with one O(6)Li3MnCo trigonal bipyramid. In the eleventh O site, O(11) is bonded to two equivalent Li(5), one Mn(2), and two equivalent Co(2) atoms to form distorted OLi2MnCo2 trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2Co square pyramids, corners with two equivalent O(6)Li3MnCo trigonal bipyramids,  an edgeedge with one O(7)Li3Mn2 square pyramid, edges with two equivalent O(10)Li3MnCo square pyramids, and edges with two equivalent O(6)Li3MnCo trigonal bipyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(6), and two equivalent Mn(1) atoms.