Li7Mn5O12 crystallizes in the triclinic P-1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(10), 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 Mn(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third Li site, Li(3) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-15°. In the fourth Li site, Li(4) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, corners with two equivalent Li(9)O5 square pyramids, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. In the sixth Li site, Li(6) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the seventh Li site, Li(7) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(9)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Li(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-17°. In the eighth Li site, Li(8) is bonded to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(9)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)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(5)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(2), one O(5), and one O(9) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with four equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-87°. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(2), and one O(6) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(9)O5 square pyramids, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and  an edgeedge with one Li(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-17°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(8)O6 octahedra,  a cornercorner with one Li(9)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(9)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Li(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-6°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(10), one Li(5), one Li(7), one Li(9), one Mn(2), and one Mn(6) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(11)Li4Mn2 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and edges with two equivalent O(7)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to one Li(10), one Li(6), one Li(8), one Li(9), one Mn(1), and one Mn(5) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(12)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, and edges with two equivalent O(8)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(7), one Mn(3), one Mn(4), and one Mn(6) atom to form distorted OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra, corners with two equivalent O(8)Li3Mn2 square pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, edges with three equivalent O(9)Li3Mn3 octahedra, and  an edgeedge with one O(7)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(8), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra, corners with two equivalent O(7)Li3Mn2 square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, and  an edgeedge with one O(8)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(7), one Li(9), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(8)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-14°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(8), one Mn(2), one Mn(4), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and edges with two equivalent O(7)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(5), one Li(7), one Li(8), one Mn(2), and one Mn(4) atom to form OLi3Mn2 square pyramids that share  a cornercorner with one O(5)Li3Mn3 octahedra,  a cornercorner with one O(9)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(11)Li4Mn2 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(7)Li3Mn2 square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and  an edgeedge with one O(8)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 8-84°. In the eighth O site, O(8) is bonded to one Li(6), one Li(7), one Li(8), one Mn(1), and one Mn(3) atom to form distorted OLi3Mn2 square pyramids that share  a cornercorner with one O(10)Li3Mn3 octahedra,  a cornercorner with one O(6)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(12)Li4Mn2 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(8)Li3Mn2 square pyramids,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and  an edgeedge with one O(7)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 4-81°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(9), one Mn(4), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(12)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the tenth O site, O(10) is bonded to one Li(10), one Li(2), one Li(4), one Mn(3), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(11)Li4Mn2 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and edges with three equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Li(7), one Li(9), one Mn(3), and one Mn(5) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(8)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the twelfth O site, O(12) is bonded to one Li(10), one Li(4), one Li(5), one Li(8), one Mn(4), and one Mn(6) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(7)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°.
Li7Mn5O12 crystallizes in the triclinic P-1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(1)-O(3) bond lengths are 2.51 Å. Both Li(1)-O(5) bond lengths are 2.12 Å. Both Li(1)-O(9) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to two equivalent O(10), 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 Mn(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(2)-O(10) bond lengths are 2.13 Å. Both Li(2)-O(4) bond lengths are 2.19 Å. Both Li(2)-O(6) bond lengths are 2.14 Å. In the third Li site, Li(3) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-15°. Both Li(3)-O(11) bond lengths are 2.03 Å. Both Li(3)-O(3) bond lengths are 2.13 Å. Both Li(3)-O(9) bond lengths are 2.23 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. Both Li(4)-O(10) bond lengths are 2.16 Å. Both Li(4)-O(12) bond lengths are 2.05 Å. Both Li(4)-O(4) bond lengths are 2.15 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, corners with two equivalent Li(9)O5 square pyramids, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Both Li(5)-O(1) bond lengths are 2.22 Å. Both Li(5)-O(12) bond lengths are 2.05 Å. Both Li(5)-O(7) bond lengths are 2.07 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-15°. Both Li(6)-O(11) bond lengths are 2.05 Å. Both Li(6)-O(2) bond lengths are 2.27 Å. Both Li(6)-O(8) bond lengths are 2.07 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(9)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Li(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-17°. The Li(7)-O(1) bond length is 2.18 Å. The Li(7)-O(11) bond length is 2.10 Å. The Li(7)-O(3) bond length is 2.21 Å. The Li(7)-O(5) bond length is 2.20 Å. The Li(7)-O(7) bond length is 2.11 Å. The Li(7)-O(8) bond length is 2.06 Å. In the eighth Li site, Li(8) is bonded to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(9)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)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(5)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. The Li(8)-O(12) bond length is 2.15 Å. The Li(8)-O(2) bond length is 2.15 Å. The Li(8)-O(4) bond length is 2.21 Å. The Li(8)-O(6) bond length is 2.15 Å. The Li(8)-O(7) bond length is 2.11 Å. The Li(8)-O(8) bond length is 2.05 Å. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(2), one O(5), and one O(9) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with four equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-87°. The Li(9)-O(1) bond length is 2.12 Å. The Li(9)-O(11) bond length is 2.01 Å. The Li(9)-O(2) bond length is 2.09 Å. The Li(9)-O(5) bond length is 2.16 Å. The Li(9)-O(9) bond length is 2.15 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(2), and one O(6) atom. The Li(10)-O(1) bond length is 2.10 Å. The Li(10)-O(10) bond length is 2.16 Å. The Li(10)-O(12) bond length is 2.31 Å. The Li(10)-O(2) bond length is 2.04 Å. The Li(10)-O(6) bond length is 2.24 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Li(9)O5 square pyramids. The corner-sharing octahedral tilt angles are 6°. Both Mn(1)-O(2) bond lengths are 1.96 Å. Both Mn(1)-O(5) bond lengths are 1.96 Å. Both Mn(1)-O(8) bond lengths are 1.95 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(9)O5 square pyramids, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Mn(2)-O(1) bond lengths are 1.96 Å. Both Mn(2)-O(6) bond lengths are 1.94 Å. Both Mn(2)-O(7) bond lengths are 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and  an edgeedge with one Li(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-17°. The Mn(3)-O(10) bond length is 2.28 Å. The Mn(3)-O(11) bond length is 1.90 Å. The Mn(3)-O(3) bond length is 2.02 Å. The Mn(3)-O(4) bond length is 1.97 Å. The Mn(3)-O(5) bond length is 2.31 Å. The Mn(3)-O(8) bond length is 1.94 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(8)O6 octahedra,  a cornercorner with one Li(9)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. The Mn(4)-O(12) bond length is 1.97 Å. The Mn(4)-O(3) bond length is 1.99 Å. The Mn(4)-O(4) bond length is 1.95 Å. The Mn(4)-O(6) bond length is 2.29 Å. The Mn(4)-O(7) bond length is 1.92 Å. The Mn(4)-O(9) bond length is 2.26 Å. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(9)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. The Mn(5)-O(10) bond length is 1.97 Å. The Mn(5)-O(11) bond length is 2.16 Å. The Mn(5)-O(2) bond length is 1.95 Å. The Mn(5)-O(4) bond length is 2.33 Å. The Mn(5)-O(5) bond length is 1.96 Å. The Mn(5)-O(9) bond length is 2.01 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Li(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-6°. The Mn(6)-O(1) bond length is 1.94 Å. The Mn(6)-O(10) bond length is 1.97 Å. The Mn(6)-O(12) bond length is 1.93 Å. The Mn(6)-O(3) bond length is 2.02 Å. The Mn(6)-O(6) bond length is 1.96 Å. The Mn(6)-O(9) bond length is 1.95 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(10), one Li(5), one Li(7), one Li(9), one Mn(2), and one Mn(6) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(11)Li4Mn2 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and edges with two equivalent O(7)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to one Li(10), one Li(6), one Li(8), one Li(9), one Mn(1), and one Mn(5) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(12)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, and edges with two equivalent O(8)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(7), one Mn(3), one Mn(4), and one Mn(6) atom to form distorted OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra, corners with two equivalent O(8)Li3Mn2 square pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, edges with three equivalent O(9)Li3Mn3 octahedra, and  an edgeedge with one O(7)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(8), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra, corners with two equivalent O(7)Li3Mn2 square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(5)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, edges with three equivalent O(10)Li3Mn3 octahedra, and  an edgeedge with one O(8)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(7), one Li(9), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(8)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-14°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(8), one Mn(2), one Mn(4), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and edges with two equivalent O(7)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(5), one Li(7), one Li(8), one Mn(2), and one Mn(4) atom to form OLi3Mn2 square pyramids that share  a cornercorner with one O(5)Li3Mn3 octahedra,  a cornercorner with one O(9)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(11)Li4Mn2 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(7)Li3Mn2 square pyramids,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and  an edgeedge with one O(8)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 8-84°. In the eighth O site, O(8) is bonded to one Li(6), one Li(7), one Li(8), one Mn(1), and one Mn(3) atom to form distorted OLi3Mn2 square pyramids that share  a cornercorner with one O(10)Li3Mn3 octahedra,  a cornercorner with one O(6)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one O(12)Li4Mn2 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(8)Li3Mn2 square pyramids,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and  an edgeedge with one O(7)Li3Mn2 square pyramid. The corner-sharing octahedral tilt angles range from 4-81°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(9), one Mn(4), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra,  an edgeedge with one O(12)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(11)Li4Mn2 octahedra, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the tenth O site, O(10) is bonded to one Li(10), one Li(2), one Li(4), one Mn(3), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(10)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(11)Li4Mn2 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(12)Li4Mn2 octahedra, and edges with three equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Li(7), one Li(9), one Mn(3), and one Mn(5) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(11)Li4Mn2 octahedra,  a cornercorner with one O(7)Li3Mn2 square pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with two equivalent O(8)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the twelfth O site, O(12) is bonded to one Li(10), one Li(4), one Li(5), one Li(8), one Mn(4), and one Mn(6) atom to form OLi4Mn2 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(12)Li4Mn2 octahedra,  a cornercorner with one O(8)Li3Mn2 square pyramid,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(7)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°.