LiMn7O12 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom.
LiMn7O12 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Li(1)-O(3) bond lengths are 2.03 Å. Both Li(1)-O(4) bond lengths are 2.20 Å. Both Li(1)-O(6) bond lengths are 2.17 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. Both Mn(1)-O(1) bond lengths are 2.09 Å. Both Mn(1)-O(2) bond lengths are 2.14 Å. Both Mn(1)-O(5) bond lengths are 1.93 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Mn(2)-O(3) bond lengths are 1.91 Å. Both Mn(2)-O(4) bond lengths are 1.97 Å. Both Mn(2)-O(6) bond lengths are 2.20 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. Both Mn(3)-O(1) bond lengths are 1.92 Å. Both Mn(3)-O(2) bond lengths are 1.96 Å. Both Mn(3)-O(5) bond lengths are 2.01 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Mn(4)-O(3) bond lengths are 1.97 Å. Both Mn(4)-O(4) bond lengths are 1.95 Å. Both Mn(4)-O(6) bond lengths are 1.95 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. The Mn(5)-O(1) bond length is 2.04 Å. The Mn(5)-O(2) bond length is 2.16 Å. The Mn(5)-O(3) bond length is 2.14 Å. The Mn(5)-O(4) bond length is 2.01 Å. The Mn(5)-O(5) bond length is 2.44 Å. The Mn(5)-O(6) bond length is 1.91 Å. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Mn(6)-O(1) bond lengths are 2.27 Å. Both Mn(6)-O(2) bond lengths are 1.96 Å. Both Mn(6)-O(5) bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom.