The structure described by Li4Fe5(NiO6)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(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(3)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,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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 1-14°. 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(7) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)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,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. 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 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(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)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,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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 1-8°. 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(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 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(4)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Fe site, Fe(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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)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 Ni(1)O6 octahedra,  an edgeedge with one Ni(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 Fe site, Fe(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 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 Fe(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Ni sites. In the first Ni site, Ni(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 NiO6 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 4-11°. In the second Ni site, Ni(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 NiO6 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 4-11°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid, corners with two equivalent O(12)Li2Fe2Ni square pyramids, corners with two equivalent O(2)LiFe3Ni square pyramids,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(6)Li3Fe2Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(12)Li2Fe2Ni square pyramid, and  an edgeedge with one O(4)Li2Fe2Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the second O site, O(2) is bonded to one Li(2), one Fe(1), one Fe(3), one Fe(4), and one Ni(2) atom to form OLiFe3Ni square pyramids that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid, corners with two equivalent O(1)Li2Fe2Ni square pyramids, corners with two equivalent O(11)LiFe3Ni square pyramids,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(7)Li3Fe2Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(11)LiFe3Ni square pyramid, and  an edgeedge with one O(3)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 5-7°. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(4), one Fe(5), and one Ni(2) atom to form OLiFe3Ni square pyramids that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid, corners with two equivalent O(4)Li2Fe2Ni square pyramids, corners with two equivalent O(11)LiFe3Ni square pyramids,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(6)Li3Fe2Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(11)LiFe3Ni square pyramid, and  an edgeedge with one O(2)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), one Fe(5), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid, corners with two equivalent O(12)Li2Fe2Ni square pyramids, corners with two equivalent O(3)LiFe3Ni square pyramids,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(7)Li3Fe2Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid, and  an edgeedge with one O(12)Li2Fe2Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(4), one Fe(5), and one Ni(2) atom to form OLi2Fe3Ni octahedra that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid,  an edgeedge with one O(6)Li3Fe2Ni octahedra,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(4)Li2Fe2Ni square pyramid,  an edgeedge with one O(2)LiFe3Ni square pyramid, edges with two equivalent O(11)LiFe3Ni square pyramids, and edges with two equivalent O(3)LiFe3Ni square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), one Fe(5), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid,  an edgeedge with one O(3)LiFe3Ni square pyramid, edges with two equivalent O(12)Li2Fe2Ni square pyramids, and edges with two equivalent O(4)Li2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles range from 1-8°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(4)Li2Fe2Ni square pyramid,  an edgeedge with one O(2)LiFe3Ni square pyramid, edges with two equivalent O(1)Li2Fe2Ni square pyramids, and edges with two equivalent O(12)Li2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(12)Li2Fe2Ni square pyramid, edges with two equivalent O(1)Li2Fe2Ni square pyramids, and edges with two equivalent O(4)Li2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), one Fe(4), and one Ni(2) atom to form OLi2Fe3Ni octahedra that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid,  an edgeedge with one O(6)Li3Fe2Ni octahedra,  an edgeedge with one O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(11)LiFe3Ni square pyramid, edges with two equivalent O(2)LiFe3Ni square pyramids, and edges with two equivalent O(3)LiFe3Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(3), one Fe(4), and one Ni(2) atom to form OLi2Fe3Ni octahedra that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid,  an edgeedge with one O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid,  an edgeedge with one O(3)LiFe3Ni square pyramid, edges with two equivalent O(11)LiFe3Ni square pyramids, and edges with two equivalent O(2)LiFe3Ni square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Fe(1), one Fe(4), one Fe(5), and one Ni(2) atom to form OLiFe3Ni square pyramids that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid, corners with two equivalent O(2)LiFe3Ni square pyramids, corners with two equivalent O(3)LiFe3Ni square pyramids,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(12)Li2Fe2Ni square pyramid,  an edgeedge with one O(2)LiFe3Ni square pyramid, and  an edgeedge with one O(3)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 3-12°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(5), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid, corners with two equivalent O(1)Li2Fe2Ni square pyramids, corners with two equivalent O(4)Li2Fe2Ni square pyramids,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid,  an edgeedge with one O(4)Li2Fe2Ni square pyramid, and  an edgeedge with one O(11)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 2-7°. is represented by the CIF card [CIF]
data_Li4Fe5(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.873
_cell_length_b   5.172
_cell_length_c   9.766
_cell_angle_alpha   80.787
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.440
_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  0.906  0.008  0.745  1.0
  Li  Li1  1  0.916  0.487  0.257  1.0
  Li  Li2  1  0.584  0.760  0.503  1.0
  Li  Li3  1  0.590  0.502  0.255  1.0
  Li  Li4  1  0.406  0.992  0.255  1.0
  Li  Li5  1  0.416  0.513  0.743  1.0
  Li  Li6  1  0.084  0.240  0.497  1.0
  Li  Li7  1  0.090  0.498  0.745  1.0
  Fe  Fe8  1  0.918  0.255  0.002  1.0
  Fe  Fe9  1  0.922  0.747  0.497  1.0
  Fe  Fe10  1  0.751  0.992  0.256  1.0
  Fe  Fe11  1  0.580  0.241  0.996  1.0
  Fe  Fe12  1  0.743  0.512  0.740  1.0
  Fe  Fe13  1  0.422  0.253  0.503  1.0
  Fe  Fe14  1  0.418  0.745  0.998  1.0
  Fe  Fe15  1  0.251  0.008  0.744  1.0
  Fe  Fe16  1  0.243  0.488  0.260  1.0
  Fe  Fe17  1  0.080  0.759  0.004  1.0
  Ni  Ni18  1  0.749  0.245  0.504  1.0
  Ni  Ni19  1  0.747  0.754  0.994  1.0
  Ni  Ni20  1  0.247  0.246  0.006  1.0
  Ni  Ni21  1  0.249  0.755  0.496  1.0
  O  O22  1  0.896  0.122  0.388  1.0
  O  O23  1  0.908  0.890  0.113  1.0
  O  O24  1  0.754  0.149  0.880  1.0
  O  O25  1  0.767  0.854  0.624  1.0
  O  O26  1  0.916  0.613  0.880  1.0
  O  O27  1  0.901  0.377  0.618  1.0
  O  O28  1  0.762  0.644  0.368  1.0
  O  O29  1  0.596  0.137  0.384  1.0
  O  O30  1  0.584  0.885  0.120  1.0
  O  O31  1  0.748  0.355  0.123  1.0
  O  O32  1  0.582  0.598  0.881  1.0
  O  O33  1  0.408  0.110  0.887  1.0
  O  O34  1  0.595  0.384  0.610  1.0
  O  O35  1  0.396  0.878  0.612  1.0
  O  O36  1  0.267  0.146  0.376  1.0
  O  O37  1  0.401  0.623  0.382  1.0
  O  O38  1  0.416  0.387  0.120  1.0
  O  O39  1  0.254  0.851  0.120  1.0
  O  O40  1  0.248  0.645  0.877  1.0
  O  O41  1  0.084  0.115  0.880  1.0
  O  O42  1  0.096  0.863  0.616  1.0
  O  O43  1  0.262  0.356  0.632  1.0
  O  O44  1  0.095  0.616  0.390  1.0
  O  O45  1  0.082  0.402  0.119  1.0
[/CIF]
.
The structure described by Li4Fe5(NiO6)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(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(3)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,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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 1-14°. 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(7) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)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,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)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,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. 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 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(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)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,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)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 1-8°. 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(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 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(4)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Fe site, Fe(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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)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 Ni(1)O6 octahedra,  an edgeedge with one Ni(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 Fe site, Fe(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 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 Fe(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Ni sites. In the first Ni site, Ni(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 NiO6 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 4-11°. In the second Ni site, Ni(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 NiO6 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 4-11°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid, corners with two equivalent O(12)Li2Fe2Ni square pyramids, corners with two equivalent O(2)LiFe3Ni square pyramids,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(6)Li3Fe2Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(12)Li2Fe2Ni square pyramid, and  an edgeedge with one O(4)Li2Fe2Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the second O site, O(2) is bonded to one Li(2), one Fe(1), one Fe(3), one Fe(4), and one Ni(2) atom to form OLiFe3Ni square pyramids that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid, corners with two equivalent O(1)Li2Fe2Ni square pyramids, corners with two equivalent O(11)LiFe3Ni square pyramids,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(7)Li3Fe2Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(11)LiFe3Ni square pyramid, and  an edgeedge with one O(3)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 5-7°. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(4), one Fe(5), and one Ni(2) atom to form OLiFe3Ni square pyramids that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid, corners with two equivalent O(4)Li2Fe2Ni square pyramids, corners with two equivalent O(11)LiFe3Ni square pyramids,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(6)Li3Fe2Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(11)LiFe3Ni square pyramid, and  an edgeedge with one O(2)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), one Fe(5), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid, corners with two equivalent O(12)Li2Fe2Ni square pyramids, corners with two equivalent O(3)LiFe3Ni square pyramids,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(7)Li3Fe2Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid, and  an edgeedge with one O(12)Li2Fe2Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(4), one Fe(5), and one Ni(2) atom to form OLi2Fe3Ni octahedra that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid,  an edgeedge with one O(6)Li3Fe2Ni octahedra,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(4)Li2Fe2Ni square pyramid,  an edgeedge with one O(2)LiFe3Ni square pyramid, edges with two equivalent O(11)LiFe3Ni square pyramids, and edges with two equivalent O(3)LiFe3Ni square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), one Fe(5), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid,  an edgeedge with one O(3)LiFe3Ni square pyramid, edges with two equivalent O(12)Li2Fe2Ni square pyramids, and edges with two equivalent O(4)Li2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles range from 1-8°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(8)Li3Fe2Ni octahedra,  an edgeedge with one O(4)Li2Fe2Ni square pyramid,  an edgeedge with one O(2)LiFe3Ni square pyramid, edges with two equivalent O(1)Li2Fe2Ni square pyramids, and edges with two equivalent O(12)Li2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles range from 4-6°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid,  an edgeedge with one O(10)Li2Fe3Ni octahedra,  an edgeedge with one O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(12)Li2Fe2Ni square pyramid, edges with two equivalent O(1)Li2Fe2Ni square pyramids, and edges with two equivalent O(4)Li2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), one Fe(4), and one Ni(2) atom to form OLi2Fe3Ni octahedra that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid,  a cornercorner with one O(11)LiFe3Ni square pyramid,  an edgeedge with one O(6)Li3Fe2Ni octahedra,  an edgeedge with one O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(11)LiFe3Ni square pyramid, edges with two equivalent O(2)LiFe3Ni square pyramids, and edges with two equivalent O(3)LiFe3Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(3), one Fe(4), and one Ni(2) atom to form OLi2Fe3Ni octahedra that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(12)Li2Fe2Ni square pyramid,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid,  an edgeedge with one O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra, edges with two equivalent O(9)Li2Fe3Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid,  an edgeedge with one O(3)LiFe3Ni square pyramid, edges with two equivalent O(11)LiFe3Ni square pyramids, and edges with two equivalent O(2)LiFe3Ni square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Fe(1), one Fe(4), one Fe(5), and one Ni(2) atom to form OLiFe3Ni square pyramids that share  a cornercorner with one O(9)Li2Fe3Ni octahedra,  a cornercorner with one O(6)Li3Fe2Ni octahedra,  a cornercorner with one O(7)Li3Fe2Ni octahedra,  a cornercorner with one O(1)Li2Fe2Ni square pyramid,  a cornercorner with one O(4)Li2Fe2Ni square pyramid, corners with two equivalent O(2)LiFe3Ni square pyramids, corners with two equivalent O(3)LiFe3Ni square pyramids,  an edgeedge with one O(9)Li2Fe3Ni octahedra, edges with two equivalent O(10)Li2Fe3Ni octahedra, edges with two equivalent O(5)Li2Fe3Ni octahedra,  an edgeedge with one O(12)Li2Fe2Ni square pyramid,  an edgeedge with one O(2)LiFe3Ni square pyramid, and  an edgeedge with one O(3)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 3-12°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(5), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share  a cornercorner with one O(10)Li2Fe3Ni octahedra,  a cornercorner with one O(5)Li2Fe3Ni octahedra,  a cornercorner with one O(8)Li3Fe2Ni octahedra,  a cornercorner with one O(2)LiFe3Ni square pyramid,  a cornercorner with one O(3)LiFe3Ni square pyramid, corners with two equivalent O(1)Li2Fe2Ni square pyramids, corners with two equivalent O(4)Li2Fe2Ni square pyramids,  an edgeedge with one O(8)Li3Fe2Ni octahedra, edges with two equivalent O(6)Li3Fe2Ni octahedra, edges with two equivalent O(7)Li3Fe2Ni octahedra,  an edgeedge with one O(1)Li2Fe2Ni square pyramid,  an edgeedge with one O(4)Li2Fe2Ni square pyramid, and  an edgeedge with one O(11)LiFe3Ni square pyramid. The corner-sharing octahedral tilt angles range from 2-7°. is represented by the CIF card [CIF]
data_Li4Fe5(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.873
_cell_length_b   5.172
_cell_length_c   9.766
_cell_angle_alpha   80.787
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.440
_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  0.906  0.008  0.745  1.0
  Li  Li1  1  0.916  0.487  0.257  1.0
  Li  Li2  1  0.584  0.760  0.503  1.0
  Li  Li3  1  0.590  0.502  0.255  1.0
  Li  Li4  1  0.406  0.992  0.255  1.0
  Li  Li5  1  0.416  0.513  0.743  1.0
  Li  Li6  1  0.084  0.240  0.497  1.0
  Li  Li7  1  0.090  0.498  0.745  1.0
  Fe  Fe8  1  0.918  0.255  0.002  1.0
  Fe  Fe9  1  0.922  0.747  0.497  1.0
  Fe  Fe10  1  0.751  0.992  0.256  1.0
  Fe  Fe11  1  0.580  0.241  0.996  1.0
  Fe  Fe12  1  0.743  0.512  0.740  1.0
  Fe  Fe13  1  0.422  0.253  0.503  1.0
  Fe  Fe14  1  0.418  0.745  0.998  1.0
  Fe  Fe15  1  0.251  0.008  0.744  1.0
  Fe  Fe16  1  0.243  0.488  0.260  1.0
  Fe  Fe17  1  0.080  0.759  0.004  1.0
  Ni  Ni18  1  0.749  0.245  0.504  1.0
  Ni  Ni19  1  0.747  0.754  0.994  1.0
  Ni  Ni20  1  0.247  0.246  0.006  1.0
  Ni  Ni21  1  0.249  0.755  0.496  1.0
  O  O22  1  0.896  0.122  0.388  1.0
  O  O23  1  0.908  0.890  0.113  1.0
  O  O24  1  0.754  0.149  0.880  1.0
  O  O25  1  0.767  0.854  0.624  1.0
  O  O26  1  0.916  0.613  0.880  1.0
  O  O27  1  0.901  0.377  0.618  1.0
  O  O28  1  0.762  0.644  0.368  1.0
  O  O29  1  0.596  0.137  0.384  1.0
  O  O30  1  0.584  0.885  0.120  1.0
  O  O31  1  0.748  0.355  0.123  1.0
  O  O32  1  0.582  0.598  0.881  1.0
  O  O33  1  0.408  0.110  0.887  1.0
  O  O34  1  0.595  0.384  0.610  1.0
  O  O35  1  0.396  0.878  0.612  1.0
  O  O36  1  0.267  0.146  0.376  1.0
  O  O37  1  0.401  0.623  0.382  1.0
  O  O38  1  0.416  0.387  0.120  1.0
  O  O39  1  0.254  0.851  0.120  1.0
  O  O40  1  0.248  0.645  0.877  1.0
  O  O41  1  0.084  0.115  0.880  1.0
  O  O42  1  0.096  0.863  0.616  1.0
  O  O43  1  0.262  0.356  0.632  1.0
  O  O44  1  0.095  0.616  0.390  1.0
  O  O45  1  0.082  0.402  0.119  1.0
[/CIF]
.