The compound described by Li4Ti2Mn5O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)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(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, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(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(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(2)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(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, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Ti site, Ti(2) 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 TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)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(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth Mn site, Mn(4) 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), 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(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)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 Ti(1)O6 octahedra,  an edgeedge with one Ti(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, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with two equivalent O(2)LiTiMn3 square pyramids,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(6)Li3TiMn2 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid, and  an edgeedge with one O(3)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 4-14°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLiTiMn3 square pyramids that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, corners with two equivalent O(11)LiTiMn3 square pyramids,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(11)LiTiMn3 square pyramid, and  an edgeedge with one O(4)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with two equivalent O(4)LiTiMn3 square pyramids,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid, and  an edgeedge with one O(12)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLiTiMn3 square pyramids that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid, corners with two equivalent O(3)Li2TiMn2 square pyramids, corners with two equivalent O(11)LiTiMn3 square pyramids,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(6)Li3TiMn2 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(11)LiTiMn3 square pyramid, and  an edgeedge with one O(2)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 4-11°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form OLi2TiMn3 octahedra that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid,  an edgeedge with one O(6)Li3TiMn2 octahedra,  an edgeedge with one O(7)Li3TiMn2 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(2)LiTiMn3 square pyramid, edges with two equivalent O(11)LiTiMn3 square pyramids, and edges with two equivalent O(4)LiTiMn3 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi3TiMn2 octahedra that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(4)LiTiMn3 square pyramid, edges with two equivalent O(12)Li2TiMn2 square pyramids, and edges with two equivalent O(3)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi3TiMn2 octahedra that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(3)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi3TiMn2 octahedra that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(2)LiTiMn3 square pyramid, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(12)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi2TiMn3 octahedra that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid,  an edgeedge with one O(6)Li3TiMn2 octahedra,  an edgeedge with one O(7)Li3TiMn2 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra,  an edgeedge with one O(11)LiTiMn3 square pyramid, edges with two equivalent O(2)LiTiMn3 square pyramids, and edges with two equivalent O(4)LiTiMn3 square pyramids. The corner-sharing octahedral tilt angles range from 4-5°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi2TiMn3 octahedra that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid,  an edgeedge with one O(7)Li3TiMn2 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(4)LiTiMn3 square pyramid, edges with two equivalent O(11)LiTiMn3 square pyramids, and edges with two equivalent O(2)LiTiMn3 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form OLiTiMn3 square pyramids that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid, corners with two equivalent O(2)LiTiMn3 square pyramids, corners with two equivalent O(4)LiTiMn3 square pyramids,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(2)LiTiMn3 square pyramid, and  an edgeedge with one O(4)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 4-10°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, corners with two equivalent O(3)Li2TiMn2 square pyramids,  an edgeedge with one O(7)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid, and  an edgeedge with one O(11)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF file [CIF]
data_Li4Ti2Mn5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.073
_cell_length_b   5.294
_cell_length_c   10.065
_cell_angle_alpha   81.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.519
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.907  0.007  0.742  1.0
  Li  Li1  1  0.911  0.492  0.259  1.0
  Li  Li2  1  0.585  0.753  0.502  1.0
  Li  Li3  1  0.590  0.502  0.259  1.0
  Li  Li4  1  0.407  0.993  0.258  1.0
  Li  Li5  1  0.411  0.508  0.741  1.0
  Li  Li6  1  0.085  0.247  0.498  1.0
  Li  Li7  1  0.090  0.498  0.741  1.0
  Ti  Ti8  1  0.757  0.241  0.505  1.0
  Ti  Ti9  1  0.753  0.758  0.993  1.0
  Ti  Ti10  1  0.253  0.242  0.007  1.0
  Ti  Ti11  1  0.257  0.759  0.495  1.0
  Mn  Mn12  1  0.922  0.250  0.005  1.0
  Mn  Mn13  1  0.926  0.751  0.495  1.0
  Mn  Mn14  1  0.747  0.990  0.257  1.0
  Mn  Mn15  1  0.580  0.246  0.998  1.0
  Mn  Mn16  1  0.738  0.518  0.740  1.0
  Mn  Mn17  1  0.426  0.249  0.505  1.0
  Mn  Mn18  1  0.422  0.750  0.995  1.0
  Mn  Mn19  1  0.247  0.010  0.743  1.0
  Mn  Mn20  1  0.238  0.482  0.260  1.0
  Mn  Mn21  1  0.080  0.754  0.002  1.0
  O  O22  1  0.895  0.143  0.381  1.0
  O  O23  1  0.897  0.854  0.117  1.0
  O  O24  1  0.769  0.887  0.605  1.0
  O  O25  1  0.760  0.103  0.893  1.0
  O  O26  1  0.900  0.635  0.878  1.0
  O  O27  1  0.898  0.364  0.625  1.0
  O  O28  1  0.588  0.143  0.387  1.0
  O  O29  1  0.762  0.615  0.387  1.0
  O  O30  1  0.590  0.857  0.117  1.0
  O  O31  1  0.753  0.388  0.114  1.0
  O  O32  1  0.590  0.626  0.886  1.0
  O  O33  1  0.588  0.379  0.608  1.0
  O  O34  1  0.397  0.146  0.883  1.0
  O  O35  1  0.395  0.857  0.619  1.0
  O  O36  1  0.269  0.113  0.395  1.0
  O  O37  1  0.398  0.636  0.375  1.0
  O  O38  1  0.260  0.897  0.107  1.0
  O  O39  1  0.400  0.365  0.122  1.0
  O  O40  1  0.090  0.143  0.883  1.0
  O  O41  1  0.262  0.385  0.613  1.0
  O  O42  1  0.088  0.857  0.613  1.0
  O  O43  1  0.253  0.612  0.886  1.0
  O  O44  1  0.088  0.621  0.392  1.0
  O  O45  1  0.090  0.374  0.114  1.0
[/CIF]
.
The compound described by Li4Ti2Mn5O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)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(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, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(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(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  an edgeedge with one Li(2)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(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, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Ti site, Ti(2) 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 TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)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(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth Mn site, Mn(4) 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  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  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 Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), 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(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)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 Ti(1)O6 octahedra,  an edgeedge with one Ti(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, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with two equivalent O(2)LiTiMn3 square pyramids,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(6)Li3TiMn2 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid, and  an edgeedge with one O(3)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 4-14°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLiTiMn3 square pyramids that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, corners with two equivalent O(11)LiTiMn3 square pyramids,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(11)LiTiMn3 square pyramid, and  an edgeedge with one O(4)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 4-12°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with two equivalent O(4)LiTiMn3 square pyramids,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid, and  an edgeedge with one O(12)Li2TiMn2 square pyramid. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth O site, O(4) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLiTiMn3 square pyramids that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid, corners with two equivalent O(3)Li2TiMn2 square pyramids, corners with two equivalent O(11)LiTiMn3 square pyramids,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(6)Li3TiMn2 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(11)LiTiMn3 square pyramid, and  an edgeedge with one O(2)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 4-11°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form OLi2TiMn3 octahedra that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid,  an edgeedge with one O(6)Li3TiMn2 octahedra,  an edgeedge with one O(7)Li3TiMn2 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(2)LiTiMn3 square pyramid, edges with two equivalent O(11)LiTiMn3 square pyramids, and edges with two equivalent O(4)LiTiMn3 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi3TiMn2 octahedra that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(4)LiTiMn3 square pyramid, edges with two equivalent O(12)Li2TiMn2 square pyramids, and edges with two equivalent O(3)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi3TiMn2 octahedra that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(3)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi3TiMn2 octahedra that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid,  an edgeedge with one O(10)Li2TiMn3 octahedra,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(7)Li3TiMn2 octahedra,  an edgeedge with one O(3)Li2TiMn2 square pyramid,  an edgeedge with one O(2)LiTiMn3 square pyramid, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(12)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi2TiMn3 octahedra that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid,  a cornercorner with one O(11)LiTiMn3 square pyramid,  an edgeedge with one O(6)Li3TiMn2 octahedra,  an edgeedge with one O(7)Li3TiMn2 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra,  an edgeedge with one O(11)LiTiMn3 square pyramid, edges with two equivalent O(2)LiTiMn3 square pyramids, and edges with two equivalent O(4)LiTiMn3 square pyramids. The corner-sharing octahedral tilt angles range from 4-5°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLi2TiMn3 octahedra that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(12)Li2TiMn2 square pyramid,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid,  an edgeedge with one O(7)Li3TiMn2 octahedra,  an edgeedge with one O(8)Li3TiMn2 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra, edges with two equivalent O(9)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(4)LiTiMn3 square pyramid, edges with two equivalent O(11)LiTiMn3 square pyramids, and edges with two equivalent O(2)LiTiMn3 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form OLiTiMn3 square pyramids that share  a cornercorner with one O(9)Li2TiMn3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra,  a cornercorner with one O(8)Li3TiMn2 octahedra,  a cornercorner with one O(1)Li2TiMn2 square pyramid,  a cornercorner with one O(3)Li2TiMn2 square pyramid, corners with two equivalent O(2)LiTiMn3 square pyramids, corners with two equivalent O(4)LiTiMn3 square pyramids,  an edgeedge with one O(9)Li2TiMn3 octahedra, edges with two equivalent O(10)Li2TiMn3 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra,  an edgeedge with one O(12)Li2TiMn2 square pyramid,  an edgeedge with one O(2)LiTiMn3 square pyramid, and  an edgeedge with one O(4)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 4-10°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share  a cornercorner with one O(10)Li2TiMn3 octahedra,  a cornercorner with one O(5)Li2TiMn3 octahedra,  a cornercorner with one O(7)Li3TiMn2 octahedra,  a cornercorner with one O(2)LiTiMn3 square pyramid,  a cornercorner with one O(4)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, corners with two equivalent O(3)Li2TiMn2 square pyramids,  an edgeedge with one O(7)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, edges with two equivalent O(8)Li3TiMn2 octahedra,  an edgeedge with one O(1)Li2TiMn2 square pyramid,  an edgeedge with one O(3)Li2TiMn2 square pyramid, and  an edgeedge with one O(11)LiTiMn3 square pyramid. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the CIF file [CIF]
data_Li4Ti2Mn5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.073
_cell_length_b   5.294
_cell_length_c   10.065
_cell_angle_alpha   81.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   477.519
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.907  0.007  0.742  1.0
  Li  Li1  1  0.911  0.492  0.259  1.0
  Li  Li2  1  0.585  0.753  0.502  1.0
  Li  Li3  1  0.590  0.502  0.259  1.0
  Li  Li4  1  0.407  0.993  0.258  1.0
  Li  Li5  1  0.411  0.508  0.741  1.0
  Li  Li6  1  0.085  0.247  0.498  1.0
  Li  Li7  1  0.090  0.498  0.741  1.0
  Ti  Ti8  1  0.757  0.241  0.505  1.0
  Ti  Ti9  1  0.753  0.758  0.993  1.0
  Ti  Ti10  1  0.253  0.242  0.007  1.0
  Ti  Ti11  1  0.257  0.759  0.495  1.0
  Mn  Mn12  1  0.922  0.250  0.005  1.0
  Mn  Mn13  1  0.926  0.751  0.495  1.0
  Mn  Mn14  1  0.747  0.990  0.257  1.0
  Mn  Mn15  1  0.580  0.246  0.998  1.0
  Mn  Mn16  1  0.738  0.518  0.740  1.0
  Mn  Mn17  1  0.426  0.249  0.505  1.0
  Mn  Mn18  1  0.422  0.750  0.995  1.0
  Mn  Mn19  1  0.247  0.010  0.743  1.0
  Mn  Mn20  1  0.238  0.482  0.260  1.0
  Mn  Mn21  1  0.080  0.754  0.002  1.0
  O  O22  1  0.895  0.143  0.381  1.0
  O  O23  1  0.897  0.854  0.117  1.0
  O  O24  1  0.769  0.887  0.605  1.0
  O  O25  1  0.760  0.103  0.893  1.0
  O  O26  1  0.900  0.635  0.878  1.0
  O  O27  1  0.898  0.364  0.625  1.0
  O  O28  1  0.588  0.143  0.387  1.0
  O  O29  1  0.762  0.615  0.387  1.0
  O  O30  1  0.590  0.857  0.117  1.0
  O  O31  1  0.753  0.388  0.114  1.0
  O  O32  1  0.590  0.626  0.886  1.0
  O  O33  1  0.588  0.379  0.608  1.0
  O  O34  1  0.397  0.146  0.883  1.0
  O  O35  1  0.395  0.857  0.619  1.0
  O  O36  1  0.269  0.113  0.395  1.0
  O  O37  1  0.398  0.636  0.375  1.0
  O  O38  1  0.260  0.897  0.107  1.0
  O  O39  1  0.400  0.365  0.122  1.0
  O  O40  1  0.090  0.143  0.883  1.0
  O  O41  1  0.262  0.385  0.613  1.0
  O  O42  1  0.088  0.857  0.613  1.0
  O  O43  1  0.253  0.612  0.886  1.0
  O  O44  1  0.088  0.621  0.392  1.0
  O  O45  1  0.090  0.374  0.114  1.0
[/CIF]
.