Li3TiMn3O8 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(3), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three 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(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Li(5)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 Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(9) atoms to form TiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Mn site, Mn(2) 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 six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third Mn site, Mn(3) is bonded to one O(11), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)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(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(6), one Ti(2), one Mn(1), and one Mn(4) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with three equivalent O(1)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(10)Li2TiMn2 square pyramids, and edges with two equivalent O(9)Li2TiMn2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Mn(2), one Mn(3), and one Mn(6) atom to form OLi2Mn3 square pyramids that share corners with three equivalent O(11)Li3Mn3 octahedra, corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2TiMn2 square pyramids, corners with two equivalent O(8)Li2TiMn2 square pyramids, edges with three equivalent O(5)Li3TiMn2 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid,  an edgeedge with one O(7)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Mn(1), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid, corners with two equivalent O(9)Li2TiMn2 square pyramids, corners with three equivalent O(8)Li2TiMn2 square pyramids,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(5)Li3TiMn2 octahedra, edges with two equivalent O(11)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, and  an edgeedge with one O(7)Li2TiMn2 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(3), and one Mn(4) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(10)Li2TiMn2 square pyramids, corners with three equivalent O(7)Li2TiMn2 square pyramids,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(5)Li3TiMn2 octahedra, edges with two equivalent O(11)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(5), one Ti(1), one Mn(2), and one Mn(6) atom to form OLi3TiMn2 octahedra that share corners with three equivalent O(5)Li3TiMn2 octahedra, corners with three equivalent O(12)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, edges with three equivalent O(2)Li2Mn3 square pyramids, edges with three equivalent O(7)Li2TiMn2 square pyramids, and edges with three equivalent O(8)Li2TiMn2 square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(11)Li3Mn3 octahedra, corners with three equivalent O(6)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, edges with three equivalent O(1)Li2TiMn2 square pyramids, edges with three equivalent O(10)Li2TiMn2 square pyramids, and edges with three equivalent O(9)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Ti(1), one Mn(3), and one Mn(6) atom to form OLi2TiMn2 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2TiMn2 square pyramids, corners with two equivalent O(8)Li2TiMn2 square pyramids, corners with three equivalent O(4)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(5)Li3TiMn2 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2TiMn2 square pyramids, corners with two equivalent O(8)Li2TiMn2 square pyramids, corners with three equivalent O(3)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(5)Li3TiMn2 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, and  an edgeedge with one O(7)Li2TiMn2 square pyramid. In the ninth O site, O(9) is bonded to one Li(2), one Li(6), one Ti(2), one Mn(1), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid, corners with two equivalent O(3)Li2TiMn2 square pyramids, corners with three equivalent O(9)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(10)Li2TiMn2 square pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Ti(2), one Mn(4), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(4)Li2TiMn2 square pyramids, corners with three equivalent O(10)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(9)Li2TiMn2 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(6)Li3Mn3 octahedra, corners with three equivalent O(2)Li2Mn3 square pyramids,  an edgeedge with one O(5)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(10)Li2TiMn2 square pyramid,  an edgeedge with one O(7)Li2TiMn2 square pyramid,  an edgeedge with one O(8)Li2TiMn2 square pyramid,  an edgeedge with one O(9)Li2TiMn2 square pyramid, edges with two equivalent O(12)Li2TiMn2 square pyramids, edges with two equivalent O(3)Li2TiMn2 square pyramids, and edges with two equivalent O(4)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Ti(1), one Mn(1), and one Mn(4) atom to form OLi2TiMn2 square pyramids that share corners with three equivalent O(5)Li3TiMn2 octahedra,  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids,  an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(11)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid,  an edgeedge with one O(7)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 3-4°.
Li3TiMn3O8 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. The Li(1)-O(11) bond length is 2.24 Å. The Li(1)-O(12) bond length is 2.18 Å. The Li(1)-O(2) bond length is 2.12 Å. The Li(1)-O(4) bond length is 2.20 Å. The Li(1)-O(5) bond length is 2.25 Å. The Li(1)-O(7) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(3), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three 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(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(11) bond length is 2.15 Å. The Li(2)-O(3) bond length is 2.18 Å. The Li(2)-O(4) bond length is 2.12 Å. The Li(2)-O(6) bond length is 2.20 Å. The Li(2)-O(9) bond length is 2.23 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. Both Li(3)-O(1) bond lengths are 2.21 Å. Both Li(3)-O(10) bond lengths are 2.18 Å. Both Li(3)-O(6) bond lengths are 2.16 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(4)-O(11) bond length is 2.29 Å. The Li(4)-O(12) bond length is 2.11 Å. The Li(4)-O(2) bond length is 2.20 Å. The Li(4)-O(3) bond length is 2.15 Å. The Li(4)-O(5) bond length is 2.20 Å. The Li(4)-O(8) bond length is 2.21 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(5)-O(5) bond lengths are 2.14 Å. Both Li(5)-O(7) bond lengths are 2.46 Å. Both Li(5)-O(8) bond lengths are 2.13 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(6)-O(1) bond lengths are 2.16 Å. Both Li(6)-O(6) bond lengths are 2.25 Å. Both Li(6)-O(9) bond lengths are 2.19 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Li(5)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 Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Ti(1)-O(12) bond length is 1.90 Å. The Ti(1)-O(3) bond length is 1.95 Å. The Ti(1)-O(4) bond length is 2.10 Å. The Ti(1)-O(5) bond length is 2.03 Å. The Ti(1)-O(7) bond length is 2.03 Å. The Ti(1)-O(8) bond length is 1.95 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(9) atoms to form TiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. Both Ti(2)-O(1) bond lengths are 1.94 Å. Both Ti(2)-O(10) bond lengths are 2.05 Å. Both Ti(2)-O(9) bond lengths are 1.94 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(11) bond length is 2.29 Å. The Mn(1)-O(12) bond length is 1.98 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(6) bond length is 2.31 Å. The Mn(1)-O(9) bond length is 1.96 Å. In the second Mn site, Mn(2) 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 six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Both Mn(2)-O(2) bond lengths are 2.33 Å. Both Mn(2)-O(5) bond lengths are 1.96 Å. Both Mn(2)-O(8) bond lengths are 1.96 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)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(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. The Mn(3)-O(11) bond length is 1.97 Å. The Mn(3)-O(2) bond length is 1.92 Å. The Mn(3)-O(3) bond length is 2.33 Å. The Mn(3)-O(4) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.98 Å. The Mn(3)-O(8) bond length is 2.26 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. The Mn(4)-O(1) bond length is 2.34 Å. The Mn(4)-O(10) bond length is 1.98 Å. The Mn(4)-O(11) bond length is 1.94 Å. The Mn(4)-O(12) bond length is 2.38 Å. The Mn(4)-O(4) bond length is 1.97 Å. The Mn(4)-O(6) bond length is 1.95 Å. In the fifth Mn site, Mn(5) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. Both Mn(5)-O(10) bond lengths are 1.97 Å. Both Mn(5)-O(6) bond lengths are 1.96 Å. Both Mn(5)-O(9) bond lengths are 2.34 Å. In the sixth Mn site, Mn(6) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. Both Mn(6)-O(2) bond lengths are 1.96 Å. Both Mn(6)-O(5) bond lengths are 2.32 Å. Both Mn(6)-O(7) bond lengths are 1.99 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(6), one Ti(2), one Mn(1), and one Mn(4) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with three equivalent O(1)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(10)Li2TiMn2 square pyramids, and edges with two equivalent O(9)Li2TiMn2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Mn(2), one Mn(3), and one Mn(6) atom to form OLi2Mn3 square pyramids that share corners with three equivalent O(11)Li3Mn3 octahedra, corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2TiMn2 square pyramids, corners with two equivalent O(8)Li2TiMn2 square pyramids, edges with three equivalent O(5)Li3TiMn2 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid,  an edgeedge with one O(7)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Mn(1), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid, corners with two equivalent O(9)Li2TiMn2 square pyramids, corners with three equivalent O(8)Li2TiMn2 square pyramids,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(5)Li3TiMn2 octahedra, edges with two equivalent O(11)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, and  an edgeedge with one O(7)Li2TiMn2 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(3), and one Mn(4) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(10)Li2TiMn2 square pyramids, corners with three equivalent O(7)Li2TiMn2 square pyramids,  an edgeedge with one O(6)Li3Mn3 octahedra,  an edgeedge with one O(5)Li3TiMn2 octahedra, edges with two equivalent O(11)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(5), one Ti(1), one Mn(2), and one Mn(6) atom to form OLi3TiMn2 octahedra that share corners with three equivalent O(5)Li3TiMn2 octahedra, corners with three equivalent O(12)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, edges with three equivalent O(2)Li2Mn3 square pyramids, edges with three equivalent O(7)Li2TiMn2 square pyramids, and edges with three equivalent O(8)Li2TiMn2 square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(11)Li3Mn3 octahedra, corners with three equivalent O(6)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, edges with three equivalent O(1)Li2TiMn2 square pyramids, edges with three equivalent O(10)Li2TiMn2 square pyramids, and edges with three equivalent O(9)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Ti(1), one Mn(3), and one Mn(6) atom to form OLi2TiMn2 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2TiMn2 square pyramids, corners with two equivalent O(8)Li2TiMn2 square pyramids, corners with three equivalent O(4)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(5)Li3TiMn2 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share corners with two equivalent O(2)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2TiMn2 square pyramids, corners with two equivalent O(8)Li2TiMn2 square pyramids, corners with three equivalent O(3)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(5)Li3TiMn2 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid, and  an edgeedge with one O(7)Li2TiMn2 square pyramid. In the ninth O site, O(9) is bonded to one Li(2), one Li(6), one Ti(2), one Mn(1), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid, corners with two equivalent O(3)Li2TiMn2 square pyramids, corners with three equivalent O(9)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(10)Li2TiMn2 square pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Ti(2), one Mn(4), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(4)Li2TiMn2 square pyramids, corners with three equivalent O(10)Li2TiMn2 square pyramids,  an edgeedge with one O(11)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(9)Li2TiMn2 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(6)Li3Mn3 octahedra, corners with three equivalent O(2)Li2Mn3 square pyramids,  an edgeedge with one O(5)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(10)Li2TiMn2 square pyramid,  an edgeedge with one O(7)Li2TiMn2 square pyramid,  an edgeedge with one O(8)Li2TiMn2 square pyramid,  an edgeedge with one O(9)Li2TiMn2 square pyramid, edges with two equivalent O(12)Li2TiMn2 square pyramids, edges with two equivalent O(3)Li2TiMn2 square pyramids, and edges with two equivalent O(4)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Ti(1), one Mn(1), and one Mn(4) atom to form OLi2TiMn2 square pyramids that share corners with three equivalent O(5)Li3TiMn2 octahedra,  a cornercorner with one O(10)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(4)Li2TiMn2 square pyramid,  a cornercorner with one O(9)Li2TiMn2 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids,  an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(11)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(4)Li2TiMn2 square pyramid,  an edgeedge with one O(7)Li2TiMn2 square pyramid, and  an edgeedge with one O(8)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 3-4°.