The compound described by Li4Ti2Fe5O12 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(10), one O(3), one O(4), one O(5), one O(6), and one O(7) 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(2), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the fourth Li site, Li(4) is bonded to one O(10), one O(4), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are five inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. In the second Fe site, Fe(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 FeO6 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(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 2-16°. In the third Fe site, Fe(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 FeO6 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(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 4-14°. In the fourth Fe site, Fe(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 FeO6 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. In the fifth Fe site, Fe(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 FeO6 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(1)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(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid, corners with two equivalent O(12)Li2TiFe2 square pyramids, corners with two equivalent O(2)LiTiFe3 square pyramids,  an edgeedge with one O(9)Li2TiFe3 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(12)Li2TiFe2 square pyramid, and  an edgeedge with one O(3)Li2TiFe2 square pyramid. The corner-sharing octahedral tilt angles range from 2-13°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid, corners with two equivalent O(1)Li2TiFe2 square pyramids, corners with two equivalent O(11)LiTiFe3 square pyramids,  an edgeedge with one O(4)Li2TiFe3 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(11)LiTiFe3 square pyramid, and  an edgeedge with one O(5)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 3-12°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Fe(2), and one Fe(5) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid, corners with two equivalent O(12)Li2TiFe2 square pyramids, corners with two equivalent O(5)LiTiFe3 square pyramids,  an edgeedge with one O(4)Li2TiFe3 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid, and  an edgeedge with one O(12)Li2TiFe2 square pyramid. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Ti(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLi2TiFe3 octahedra that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(3)Li2TiFe2 square pyramid,  an edgeedge with one O(2)LiTiFe3 square pyramid, edges with two equivalent O(11)LiTiFe3 square pyramids, and edges with two equivalent O(5)LiTiFe3 square pyramids. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(5) is bonded to one Li(1), one Ti(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with two equivalent O(11)LiTiFe3 square pyramids,  an edgeedge with one O(9)Li2TiFe3 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra,  an edgeedge with one O(11)LiTiFe3 square pyramid, and  an edgeedge with one O(2)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(5) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid,  an edgeedge with one O(10)Li2TiFe3 octahedra,  an edgeedge with one O(4)Li2TiFe3 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(5)LiTiFe3 square pyramid, edges with two equivalent O(12)Li2TiFe2 square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 6-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid,  an edgeedge with one O(10)Li2TiFe3 octahedra,  an edgeedge with one O(4)Li2TiFe3 octahedra,  an edgeedge with one O(9)Li2TiFe3 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(12)Li2TiFe2 square pyramid, edges with two equivalent O(1)Li2TiFe2 square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid,  an edgeedge with one O(10)Li2TiFe3 octahedra,  an edgeedge with one O(9)Li2TiFe3 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li2TiFe2 square pyramid,  an edgeedge with one O(2)LiTiFe3 square pyramid, edges with two equivalent O(1)Li2TiFe2 square pyramids, and edges with two equivalent O(12)Li2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Ti(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLi2TiFe3 octahedra that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(5)LiTiFe3 square pyramid, edges with two equivalent O(11)LiTiFe3 square pyramids, and edges with two equivalent O(2)LiTiFe3 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Ti(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLi2TiFe3 octahedra that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(11)LiTiFe3 square pyramid, edges with two equivalent O(2)LiTiFe3 square pyramids, and edges with two equivalent O(5)LiTiFe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid, corners with two equivalent O(2)LiTiFe3 square pyramids, corners with two equivalent O(5)LiTiFe3 square pyramids,  an edgeedge with one O(10)Li2TiFe3 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(12)Li2TiFe2 square pyramid,  an edgeedge with one O(2)LiTiFe3 square pyramid, and  an edgeedge with one O(5)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 3-13°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(5) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid, corners with two equivalent O(1)Li2TiFe2 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids,  an edgeedge with one O(7)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(3)Li2TiFe2 square pyramid, and  an edgeedge with one O(11)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. is represented by the CIF file [CIF]
data_Li4Ti2Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.214
_cell_length_b   5.112
_cell_length_c   9.970
_cell_angle_alpha   78.547
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.251
_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  0.921  0.004  0.746  1.0
  Li  Li1  1  0.920  0.493  0.258  1.0
  Li  Li2  1  0.581  0.756  0.500  1.0
  Li  Li3  1  0.586  0.502  0.255  1.0
  Li  Li4  1  0.421  0.996  0.254  1.0
  Li  Li5  1  0.420  0.507  0.742  1.0
  Li  Li6  1  0.081  0.244  0.500  1.0
  Li  Li7  1  0.086  0.498  0.745  1.0
  Ti  Ti8  1  0.746  0.241  0.513  1.0
  Ti  Ti9  1  0.749  0.758  0.987  1.0
  Ti  Ti10  1  0.249  0.242  0.013  1.0
  Ti  Ti11  1  0.246  0.759  0.487  1.0
  Fe  Fe12  1  0.922  0.250  0.008  1.0
  Fe  Fe13  1  0.922  0.752  0.495  1.0
  Fe  Fe14  1  0.752  0.997  0.251  1.0
  Fe  Fe15  1  0.577  0.233  0.996  1.0
  Fe  Fe16  1  0.741  0.504  0.747  1.0
  Fe  Fe17  1  0.422  0.248  0.505  1.0
  Fe  Fe18  1  0.422  0.750  0.992  1.0
  Fe  Fe19  1  0.252  0.003  0.749  1.0
  Fe  Fe20  1  0.241  0.496  0.253  1.0
  Fe  Fe21  1  0.077  0.767  0.004  1.0
  O  O22  1  0.891  0.123  0.381  1.0
  O  O23  1  0.896  0.849  0.121  1.0
  O  O24  1  0.766  0.884  0.615  1.0
  O  O25  1  0.902  0.640  0.882  1.0
  O  O26  1  0.761  0.119  0.885  1.0
  O  O27  1  0.903  0.378  0.613  1.0
  O  O28  1  0.592  0.136  0.385  1.0
  O  O29  1  0.761  0.628  0.382  1.0
  O  O30  1  0.743  0.363  0.123  1.0
  O  O31  1  0.601  0.860  0.129  1.0
  O  O32  1  0.592  0.632  0.888  1.0
  O  O33  1  0.589  0.375  0.608  1.0
  O  O34  1  0.396  0.151  0.879  1.0
  O  O35  1  0.391  0.877  0.619  1.0
  O  O36  1  0.266  0.116  0.385  1.0
  O  O37  1  0.403  0.622  0.387  1.0
  O  O38  1  0.261  0.881  0.115  1.0
  O  O39  1  0.402  0.360  0.118  1.0
  O  O40  1  0.101  0.140  0.871  1.0
  O  O41  1  0.261  0.372  0.618  1.0
  O  O42  1  0.243  0.637  0.877  1.0
  O  O43  1  0.092  0.864  0.615  1.0
  O  O44  1  0.089  0.625  0.392  1.0
  O  O45  1  0.092  0.368  0.112  1.0
[/CIF]
.
The compound described by Li4Ti2Fe5O12 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(10), one O(3), one O(4), one O(5), one O(6), and one O(7) 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(2), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the fourth Li site, Li(4) is bonded to one O(10), one O(4), 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are five inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. In the second Fe site, Fe(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 FeO6 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(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 2-16°. In the third Fe site, Fe(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 FeO6 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(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 4-14°. In the fourth Fe site, Fe(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 FeO6 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 Fe(3)O6 octahedra,  a cornercorner with one Fe(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 Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. In the fifth Fe site, Fe(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 FeO6 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(1)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(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid, corners with two equivalent O(12)Li2TiFe2 square pyramids, corners with two equivalent O(2)LiTiFe3 square pyramids,  an edgeedge with one O(9)Li2TiFe3 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(12)Li2TiFe2 square pyramid, and  an edgeedge with one O(3)Li2TiFe2 square pyramid. The corner-sharing octahedral tilt angles range from 2-13°. In the second O site, O(2) is bonded to one Li(2), one Ti(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid, corners with two equivalent O(1)Li2TiFe2 square pyramids, corners with two equivalent O(11)LiTiFe3 square pyramids,  an edgeedge with one O(4)Li2TiFe3 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(11)LiTiFe3 square pyramid, and  an edgeedge with one O(5)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 3-12°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Ti(1), one Fe(2), and one Fe(5) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid, corners with two equivalent O(12)Li2TiFe2 square pyramids, corners with two equivalent O(5)LiTiFe3 square pyramids,  an edgeedge with one O(4)Li2TiFe3 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid, and  an edgeedge with one O(12)Li2TiFe2 square pyramid. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Ti(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLi2TiFe3 octahedra that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(3)Li2TiFe2 square pyramid,  an edgeedge with one O(2)LiTiFe3 square pyramid, edges with two equivalent O(11)LiTiFe3 square pyramids, and edges with two equivalent O(5)LiTiFe3 square pyramids. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(5) is bonded to one Li(1), one Ti(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with two equivalent O(11)LiTiFe3 square pyramids,  an edgeedge with one O(9)Li2TiFe3 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra,  an edgeedge with one O(11)LiTiFe3 square pyramid, and  an edgeedge with one O(2)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(5) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid,  an edgeedge with one O(10)Li2TiFe3 octahedra,  an edgeedge with one O(4)Li2TiFe3 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(5)LiTiFe3 square pyramid, edges with two equivalent O(12)Li2TiFe2 square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 6-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid,  an edgeedge with one O(10)Li2TiFe3 octahedra,  an edgeedge with one O(4)Li2TiFe3 octahedra,  an edgeedge with one O(9)Li2TiFe3 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(12)Li2TiFe2 square pyramid, edges with two equivalent O(1)Li2TiFe2 square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid,  an edgeedge with one O(10)Li2TiFe3 octahedra,  an edgeedge with one O(9)Li2TiFe3 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(7)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li2TiFe2 square pyramid,  an edgeedge with one O(2)LiTiFe3 square pyramid, edges with two equivalent O(1)Li2TiFe2 square pyramids, and edges with two equivalent O(12)Li2TiFe2 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Ti(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLi2TiFe3 octahedra that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 square pyramid,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li2TiFe3 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(5)LiTiFe3 square pyramid, edges with two equivalent O(11)LiTiFe3 square pyramids, and edges with two equivalent O(2)LiTiFe3 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Ti(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLi2TiFe3 octahedra that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid,  a cornercorner with one O(11)LiTiFe3 square pyramid,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(11)LiTiFe3 square pyramid, edges with two equivalent O(2)LiTiFe3 square pyramids, and edges with two equivalent O(5)LiTiFe3 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(2), one Fe(1), one Fe(4), and one Fe(5) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(10)Li2TiFe3 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid, corners with two equivalent O(2)LiTiFe3 square pyramids, corners with two equivalent O(5)LiTiFe3 square pyramids,  an edgeedge with one O(10)Li2TiFe3 octahedra, edges with two equivalent O(4)Li2TiFe3 octahedra, edges with two equivalent O(9)Li2TiFe3 octahedra,  an edgeedge with one O(12)Li2TiFe2 square pyramid,  an edgeedge with one O(2)LiTiFe3 square pyramid, and  an edgeedge with one O(5)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 3-13°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(5) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(4)Li2TiFe3 octahedra,  a cornercorner with one O(9)Li2TiFe3 octahedra,  a cornercorner with one O(7)Li3TiFe2 octahedra,  a cornercorner with one O(2)LiTiFe3 square pyramid,  a cornercorner with one O(5)LiTiFe3 square pyramid, corners with two equivalent O(1)Li2TiFe2 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids,  an edgeedge with one O(7)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with two equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(3)Li2TiFe2 square pyramid, and  an edgeedge with one O(11)LiTiFe3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. is represented by the CIF file [CIF]
data_Li4Ti2Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.214
_cell_length_b   5.112
_cell_length_c   9.970
_cell_angle_alpha   78.547
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.251
_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  0.921  0.004  0.746  1.0
  Li  Li1  1  0.920  0.493  0.258  1.0
  Li  Li2  1  0.581  0.756  0.500  1.0
  Li  Li3  1  0.586  0.502  0.255  1.0
  Li  Li4  1  0.421  0.996  0.254  1.0
  Li  Li5  1  0.420  0.507  0.742  1.0
  Li  Li6  1  0.081  0.244  0.500  1.0
  Li  Li7  1  0.086  0.498  0.745  1.0
  Ti  Ti8  1  0.746  0.241  0.513  1.0
  Ti  Ti9  1  0.749  0.758  0.987  1.0
  Ti  Ti10  1  0.249  0.242  0.013  1.0
  Ti  Ti11  1  0.246  0.759  0.487  1.0
  Fe  Fe12  1  0.922  0.250  0.008  1.0
  Fe  Fe13  1  0.922  0.752  0.495  1.0
  Fe  Fe14  1  0.752  0.997  0.251  1.0
  Fe  Fe15  1  0.577  0.233  0.996  1.0
  Fe  Fe16  1  0.741  0.504  0.747  1.0
  Fe  Fe17  1  0.422  0.248  0.505  1.0
  Fe  Fe18  1  0.422  0.750  0.992  1.0
  Fe  Fe19  1  0.252  0.003  0.749  1.0
  Fe  Fe20  1  0.241  0.496  0.253  1.0
  Fe  Fe21  1  0.077  0.767  0.004  1.0
  O  O22  1  0.891  0.123  0.381  1.0
  O  O23  1  0.896  0.849  0.121  1.0
  O  O24  1  0.766  0.884  0.615  1.0
  O  O25  1  0.902  0.640  0.882  1.0
  O  O26  1  0.761  0.119  0.885  1.0
  O  O27  1  0.903  0.378  0.613  1.0
  O  O28  1  0.592  0.136  0.385  1.0
  O  O29  1  0.761  0.628  0.382  1.0
  O  O30  1  0.743  0.363  0.123  1.0
  O  O31  1  0.601  0.860  0.129  1.0
  O  O32  1  0.592  0.632  0.888  1.0
  O  O33  1  0.589  0.375  0.608  1.0
  O  O34  1  0.396  0.151  0.879  1.0
  O  O35  1  0.391  0.877  0.619  1.0
  O  O36  1  0.266  0.116  0.385  1.0
  O  O37  1  0.403  0.622  0.387  1.0
  O  O38  1  0.261  0.881  0.115  1.0
  O  O39  1  0.402  0.360  0.118  1.0
  O  O40  1  0.101  0.140  0.871  1.0
  O  O41  1  0.261  0.372  0.618  1.0
  O  O42  1  0.243  0.637  0.877  1.0
  O  O43  1  0.092  0.864  0.615  1.0
  O  O44  1  0.089  0.625  0.392  1.0
  O  O45  1  0.092  0.368  0.112  1.0
[/CIF]
.