The crystal structure described by Li4Mn5(FeO6)2 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(3)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,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)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 4-14°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(4), 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 Mn(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)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 6-11°. 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(3), 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 Mn(4)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(4), 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. 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 distorted MnO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)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 4-12°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(2), one O(3), 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 Mn(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. 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 MnO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), 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 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 8-12°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), 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 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 6-20°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid, corners with two equivalent O(12)Li2Mn2Fe square pyramids, corners with two equivalent O(2)LiMn3Fe square pyramids,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(6)Li3Mn2Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid, and  an edgeedge with one O(4)Li2Mn2Fe 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 Mn(1), one Mn(3), one Mn(4), and one Fe(2) atom to form distorted OLiMn3Fe square pyramids that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid, corners with two equivalent O(1)Li2Mn2Fe square pyramids, corners with two equivalent O(11)LiMn3Fe square pyramids,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(11)LiMn3Fe square pyramid, and  an edgeedge with one O(3)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 4-9°. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(4), one Mn(5), and one Fe(2) atom to form OLiMn3Fe square pyramids that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(11)LiMn3Fe square pyramids,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(6)Li3Mn2Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(11)LiMn3Fe square pyramid, and  an edgeedge with one O(2)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(2), one Mn(5), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid, corners with two equivalent O(12)Li2Mn2Fe square pyramids, corners with two equivalent O(3)LiMn3Fe square pyramids,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid, and  an edgeedge with one O(12)Li2Mn2Fe square pyramid. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Mn(1), one Mn(4), one Mn(5), and one Fe(2) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid,  an edgeedge with one O(6)Li3Mn2Fe octahedra,  an edgeedge with one O(7)Li3Mn2Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(2)LiMn3Fe square pyramid, edges with two equivalent O(11)LiMn3Fe square pyramids, and edges with two equivalent O(3)LiMn3Fe square pyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(5), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid,  an edgeedge with one O(3)LiMn3Fe square pyramid, edges with two equivalent O(12)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe square pyramids. The corner-sharing octahedral tilt angles range from 3-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid, edges with two equivalent O(1)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe square pyramids. The corner-sharing octahedral tilt angles range from 2-10°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(2)LiMn3Fe square pyramid, edges with two equivalent O(1)Li2Mn2Fe square pyramids, and edges with two equivalent O(12)Li2Mn2Fe square pyramids. The corner-sharing octahedral tilt angles range from 2-7°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Mn(1), one Mn(3), one Mn(4), and one Fe(2) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid,  an edgeedge with one O(6)Li3Mn2Fe octahedra,  an edgeedge with one O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(11)LiMn3Fe square pyramid, edges with two equivalent O(2)LiMn3Fe square pyramids, and edges with two equivalent O(3)LiMn3Fe square pyramids. The corner-sharing octahedral tilt angles range from 4-7°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(3), one Mn(4), and one Fe(2) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid,  an edgeedge with one O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid,  an edgeedge with one O(3)LiMn3Fe square pyramid, edges with two equivalent O(11)LiMn3Fe square pyramids, and edges with two equivalent O(2)LiMn3Fe square pyramids. The corner-sharing octahedral tilt angles range from 6-7°. In the eleventh O site, O(11) is bonded to one Li(2), one Mn(1), one Mn(4), one Mn(5), and one Fe(2) atom to form distorted OLiMn3Fe square pyramids that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid, corners with two equivalent O(2)LiMn3Fe square pyramids, corners with two equivalent O(3)LiMn3Fe square pyramids,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(2)LiMn3Fe square pyramid, and  an edgeedge with one O(3)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 6-13°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(5), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid, corners with two equivalent O(1)Li2Mn2Fe square pyramids, corners with two equivalent O(4)Li2Mn2Fe square pyramids,  an edgeedge with one O(7)Li3Mn2Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid,  an edgeedge with one O(4)Li2Mn2Fe square pyramid, and  an edgeedge with one O(11)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 3-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn5(FeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.219
_cell_length_b   5.154
_cell_length_c   10.041
_cell_angle_alpha   77.345
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   465.474
_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  0.914  0.003  0.738  1.0
  Li  Li1  1  0.931  0.495  0.258  1.0
  Li  Li2  1  0.580  0.761  0.507  1.0
  Li  Li3  1  0.581  0.504  0.264  1.0
  Li  Li4  1  0.414  0.997  0.262  1.0
  Li  Li5  1  0.431  0.505  0.742  1.0
  Li  Li6  1  0.080  0.239  0.493  1.0
  Li  Li7  1  0.081  0.496  0.736  1.0
  Mn  Mn8  1  0.916  0.258  0.993  1.0
  Mn  Mn9  1  0.923  0.746  0.490  1.0
  Mn  Mn10  1  0.747  0.000  0.259  1.0
  Mn  Mn11  1  0.580  0.241  0.009  1.0
  Mn  Mn12  1  0.748  0.513  0.743  1.0
  Mn  Mn13  1  0.423  0.254  0.510  1.0
  Mn  Mn14  1  0.416  0.742  0.007  1.0
  Mn  Mn15  1  0.247  1.000  0.741  1.0
  Mn  Mn16  1  0.248  0.487  0.257  1.0
  Mn  Mn17  1  0.080  0.759  0.991  1.0
  Fe  Fe18  1  0.745  0.235  0.515  1.0
  Fe  Fe19  1  0.745  0.756  0.995  1.0
  Fe  Fe20  1  0.245  0.244  0.005  1.0
  Fe  Fe21  1  0.245  0.765  0.485  1.0
  O  O22  1  0.888  0.114  0.379  1.0
  O  O23  1  0.921  0.882  0.094  1.0
  O  O24  1  0.765  0.161  0.878  1.0
  O  O25  1  0.760  0.869  0.625  1.0
  O  O26  1  0.904  0.609  0.868  1.0
  O  O27  1  0.912  0.383  0.606  1.0
  O  O28  1  0.581  0.148  0.399  1.0
  O  O29  1  0.770  0.643  0.372  1.0
  O  O30  1  0.596  0.892  0.137  1.0
  O  O31  1  0.735  0.348  0.127  1.0
  O  O32  1  0.570  0.605  0.902  1.0
  O  O33  1  0.421  0.118  0.906  1.0
  O  O34  1  0.602  0.398  0.626  1.0
  O  O35  1  0.388  0.886  0.621  1.0
  O  O36  1  0.260  0.131  0.375  1.0
  O  O37  1  0.412  0.617  0.394  1.0
  O  O38  1  0.265  0.839  0.122  1.0
  O  O39  1  0.404  0.391  0.132  1.0
  O  O40  1  0.096  0.108  0.863  1.0
  O  O41  1  0.235  0.652  0.873  1.0
  O  O42  1  0.270  0.357  0.628  1.0
  O  O43  1  0.081  0.852  0.601  1.0
  O  O44  1  0.102  0.602  0.374  1.0
  O  O45  1  0.070  0.395  0.098  1.0
[/CIF]
.
The crystal structure described by Li4Mn5(FeO6)2 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(3)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,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)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 4-14°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(4), 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 Mn(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)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 6-11°. 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(3), 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 Mn(4)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(4), 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. 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 distorted MnO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)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 4-12°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(2), one O(3), 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 Mn(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. 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 MnO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), 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 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 8-12°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), 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 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 6-20°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid, corners with two equivalent O(12)Li2Mn2Fe square pyramids, corners with two equivalent O(2)LiMn3Fe square pyramids,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(6)Li3Mn2Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid, and  an edgeedge with one O(4)Li2Mn2Fe 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 Mn(1), one Mn(3), one Mn(4), and one Fe(2) atom to form distorted OLiMn3Fe square pyramids that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid, corners with two equivalent O(1)Li2Mn2Fe square pyramids, corners with two equivalent O(11)LiMn3Fe square pyramids,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(11)LiMn3Fe square pyramid, and  an edgeedge with one O(3)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 4-9°. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(4), one Mn(5), and one Fe(2) atom to form OLiMn3Fe square pyramids that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(11)LiMn3Fe square pyramids,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(6)Li3Mn2Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(11)LiMn3Fe square pyramid, and  an edgeedge with one O(2)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(2), one Mn(5), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid, corners with two equivalent O(12)Li2Mn2Fe square pyramids, corners with two equivalent O(3)LiMn3Fe square pyramids,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid, and  an edgeedge with one O(12)Li2Mn2Fe square pyramid. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Mn(1), one Mn(4), one Mn(5), and one Fe(2) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid,  an edgeedge with one O(6)Li3Mn2Fe octahedra,  an edgeedge with one O(7)Li3Mn2Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(2)LiMn3Fe square pyramid, edges with two equivalent O(11)LiMn3Fe square pyramids, and edges with two equivalent O(3)LiMn3Fe square pyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(5), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid,  an edgeedge with one O(3)LiMn3Fe square pyramid, edges with two equivalent O(12)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe square pyramids. The corner-sharing octahedral tilt angles range from 3-10°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid, edges with two equivalent O(1)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe square pyramids. The corner-sharing octahedral tilt angles range from 2-10°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid,  an edgeedge with one O(10)Li2Mn3Fe octahedra,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(2)LiMn3Fe square pyramid, edges with two equivalent O(1)Li2Mn2Fe square pyramids, and edges with two equivalent O(12)Li2Mn2Fe square pyramids. The corner-sharing octahedral tilt angles range from 2-7°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Mn(1), one Mn(3), one Mn(4), and one Fe(2) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(11)LiMn3Fe square pyramid,  an edgeedge with one O(6)Li3Mn2Fe octahedra,  an edgeedge with one O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(11)LiMn3Fe square pyramid, edges with two equivalent O(2)LiMn3Fe square pyramids, and edges with two equivalent O(3)LiMn3Fe square pyramids. The corner-sharing octahedral tilt angles range from 4-7°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(3), one Mn(4), and one Fe(2) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid,  an edgeedge with one O(7)Li3Mn2Fe octahedra,  an edgeedge with one O(8)Li3Mn2Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra, edges with two equivalent O(9)Li2Mn3Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid,  an edgeedge with one O(3)LiMn3Fe square pyramid, edges with two equivalent O(11)LiMn3Fe square pyramids, and edges with two equivalent O(2)LiMn3Fe square pyramids. The corner-sharing octahedral tilt angles range from 6-7°. In the eleventh O site, O(11) is bonded to one Li(2), one Mn(1), one Mn(4), one Mn(5), and one Fe(2) atom to form distorted OLiMn3Fe square pyramids that share  a cornercorner with one O(9)Li2Mn3Fe octahedra,  a cornercorner with one O(6)Li3Mn2Fe octahedra,  a cornercorner with one O(8)Li3Mn2Fe octahedra,  a cornercorner with one O(1)Li2Mn2Fe square pyramid,  a cornercorner with one O(4)Li2Mn2Fe square pyramid, corners with two equivalent O(2)LiMn3Fe square pyramids, corners with two equivalent O(3)LiMn3Fe square pyramids,  an edgeedge with one O(9)Li2Mn3Fe octahedra, edges with two equivalent O(10)Li2Mn3Fe octahedra, edges with two equivalent O(5)Li2Mn3Fe octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(2)LiMn3Fe square pyramid, and  an edgeedge with one O(3)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 6-13°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(5), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(10)Li2Mn3Fe octahedra,  a cornercorner with one O(5)Li2Mn3Fe octahedra,  a cornercorner with one O(7)Li3Mn2Fe octahedra,  a cornercorner with one O(2)LiMn3Fe square pyramid,  a cornercorner with one O(3)LiMn3Fe square pyramid, corners with two equivalent O(1)Li2Mn2Fe square pyramids, corners with two equivalent O(4)Li2Mn2Fe square pyramids,  an edgeedge with one O(7)Li3Mn2Fe octahedra, edges with two equivalent O(6)Li3Mn2Fe octahedra, edges with two equivalent O(8)Li3Mn2Fe octahedra,  an edgeedge with one O(1)Li2Mn2Fe square pyramid,  an edgeedge with one O(4)Li2Mn2Fe square pyramid, and  an edgeedge with one O(11)LiMn3Fe square pyramid. The corner-sharing octahedral tilt angles range from 3-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn5(FeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.219
_cell_length_b   5.154
_cell_length_c   10.041
_cell_angle_alpha   77.345
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   465.474
_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  0.914  0.003  0.738  1.0
  Li  Li1  1  0.931  0.495  0.258  1.0
  Li  Li2  1  0.580  0.761  0.507  1.0
  Li  Li3  1  0.581  0.504  0.264  1.0
  Li  Li4  1  0.414  0.997  0.262  1.0
  Li  Li5  1  0.431  0.505  0.742  1.0
  Li  Li6  1  0.080  0.239  0.493  1.0
  Li  Li7  1  0.081  0.496  0.736  1.0
  Mn  Mn8  1  0.916  0.258  0.993  1.0
  Mn  Mn9  1  0.923  0.746  0.490  1.0
  Mn  Mn10  1  0.747  0.000  0.259  1.0
  Mn  Mn11  1  0.580  0.241  0.009  1.0
  Mn  Mn12  1  0.748  0.513  0.743  1.0
  Mn  Mn13  1  0.423  0.254  0.510  1.0
  Mn  Mn14  1  0.416  0.742  0.007  1.0
  Mn  Mn15  1  0.247  1.000  0.741  1.0
  Mn  Mn16  1  0.248  0.487  0.257  1.0
  Mn  Mn17  1  0.080  0.759  0.991  1.0
  Fe  Fe18  1  0.745  0.235  0.515  1.0
  Fe  Fe19  1  0.745  0.756  0.995  1.0
  Fe  Fe20  1  0.245  0.244  0.005  1.0
  Fe  Fe21  1  0.245  0.765  0.485  1.0
  O  O22  1  0.888  0.114  0.379  1.0
  O  O23  1  0.921  0.882  0.094  1.0
  O  O24  1  0.765  0.161  0.878  1.0
  O  O25  1  0.760  0.869  0.625  1.0
  O  O26  1  0.904  0.609  0.868  1.0
  O  O27  1  0.912  0.383  0.606  1.0
  O  O28  1  0.581  0.148  0.399  1.0
  O  O29  1  0.770  0.643  0.372  1.0
  O  O30  1  0.596  0.892  0.137  1.0
  O  O31  1  0.735  0.348  0.127  1.0
  O  O32  1  0.570  0.605  0.902  1.0
  O  O33  1  0.421  0.118  0.906  1.0
  O  O34  1  0.602  0.398  0.626  1.0
  O  O35  1  0.388  0.886  0.621  1.0
  O  O36  1  0.260  0.131  0.375  1.0
  O  O37  1  0.412  0.617  0.394  1.0
  O  O38  1  0.265  0.839  0.122  1.0
  O  O39  1  0.404  0.391  0.132  1.0
  O  O40  1  0.096  0.108  0.863  1.0
  O  O41  1  0.235  0.652  0.873  1.0
  O  O42  1  0.270  0.357  0.628  1.0
  O  O43  1  0.081  0.852  0.601  1.0
  O  O44  1  0.102  0.602  0.374  1.0
  O  O45  1  0.070  0.395  0.098  1.0
[/CIF]
.