The material described by Li4Mn5(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(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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(5)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 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 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 Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(5) 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(5)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 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(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 Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. 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(4)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(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth Li site, Li(4) is bonded to one O(10), one O(3), 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(5)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 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 Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. 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(4)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(4)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. 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(4)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(4)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 2-11°. 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(5)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 Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(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 Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fourth Mn site, Mn(4) 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(5)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 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(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the fifth Mn site, Mn(5) 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(4)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(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. 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 Mn(3)O6 octahedra,  a cornercorner with one Mn(4)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(4)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 7-12°. 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 Mn(3)O6 octahedra,  a cornercorner with one Mn(4)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(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Mn(3), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(6)Li2Mn2Ni square pyramid, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(8)Li2Mn2Ni square pyramids. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(3), one Mn(5), and one Ni(2) atom to form distorted OLi2Mn3Ni octahedra that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid,  an edgeedge with one O(1)Li3Mn2Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(3)LiMn3Ni square pyramid, edges with two equivalent O(5)LiMn3Ni square pyramids, and edges with two equivalent O(9)LiMn3Ni square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the third O site, O(3) is bonded to one Li(4), one Mn(1), one Mn(4), one Mn(5), and one Ni(2) atom to form OLiMn3Ni square pyramids that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid, corners with two equivalent O(5)LiMn3Ni square pyramids, corners with two equivalent O(9)LiMn3Ni square pyramids,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(6)Li2Mn2Ni square pyramid,  an edgeedge with one O(5)LiMn3Ni square pyramid, and  an edgeedge with one O(9)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(4), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid, corners with two equivalent O(6)Li2Mn2Ni square pyramids, corners with two equivalent O(5)LiMn3Ni square pyramids,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra,  an edgeedge with one O(6)Li2Mn2Ni square pyramid, and  an edgeedge with one O(8)Li2Mn2Ni square pyramid. The corner-sharing octahedral tilt angles range from 5-9°. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Mn(4), one Mn(5), and one Ni(2) atom to form OLiMn3Ni square pyramids that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(3)LiMn3Ni square pyramids,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(3)LiMn3Ni square pyramid, and  an edgeedge with one O(9)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Mn(2), one Mn(4), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(8)Li2Mn2Ni square pyramids,  an edgeedge with one O(1)Li3Mn2Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(8)Li2Mn2Ni square pyramid, and  an edgeedge with one O(3)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 4-10°. 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 Ni(1) atom to form OLi3Mn2Ni octahedra that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)LiMn3Ni square pyramid, edges with two equivalent O(6)Li2Mn2Ni square pyramids, and edges with two equivalent O(8)Li2Mn2Ni square pyramids. The corner-sharing octahedral tilt angles range from 6-10°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Mn(2), one Mn(3), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid, corners with two equivalent O(6)Li2Mn2Ni square pyramids, corners with two equivalent O(9)LiMn3Ni square pyramids,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid, and  an edgeedge with one O(6)Li2Mn2Ni square pyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the ninth O site, O(9) is bonded to one Li(4), one Mn(1), one Mn(3), one Mn(5), and one Ni(2) atom to form OLiMn3Ni square pyramids that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid, corners with two equivalent O(8)Li2Mn2Ni square pyramids, corners with two equivalent O(3)LiMn3Ni square pyramids,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(3)LiMn3Ni square pyramid, and  an edgeedge with one O(5)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 1-10°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Mn(1), one Mn(3), one Mn(5), and one Ni(2) atom to form OLi2Mn3Ni octahedra that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid,  an edgeedge with one O(1)Li3Mn2Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(5)LiMn3Ni square pyramid, edges with two equivalent O(3)LiMn3Ni square pyramids, and edges with two equivalent O(9)LiMn3Ni square pyramids. The corner-sharing octahedral tilt angles range from 2-10°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), one Mn(5), and one Ni(2) atom to form OLi2Mn3Ni octahedra that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid,  an edgeedge with one O(1)Li3Mn2Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)LiMn3Ni square pyramid, edges with two equivalent O(3)LiMn3Ni square pyramids, and edges with two equivalent O(5)LiMn3Ni square pyramids. The corner-sharing octahedral tilt angles range from 3-6°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Mn(4), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(5)LiMn3Ni square pyramid, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(6)Li2Mn2Ni square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. is represented by the CIF card [CIF]
data_Li4Mn5(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.920
_cell_length_b   5.187
_cell_length_c   9.834
_cell_angle_alpha   79.297
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   447.116
_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  0.918  0.487  0.263  1.0
  Li  Li1  1  0.589  0.007  0.743  1.0
  Li  Li2  1  0.576  0.751  0.495  1.0
  Li  Li3  1  0.580  0.495  0.259  1.0
  Li  Li4  1  0.418  0.513  0.737  1.0
  Li  Li5  1  0.076  0.249  0.505  1.0
  Li  Li6  1  0.089  0.993  0.257  1.0
  Li  Li7  1  0.080  0.505  0.741  1.0
  Mn  Mn8  1  0.927  0.242  0.998  1.0
  Mn  Mn9  1  0.918  0.756  0.501  1.0
  Mn  Mn10  1  0.737  0.990  0.260  1.0
  Mn  Mn11  1  0.746  0.515  0.741  1.0
  Mn  Mn12  1  0.584  0.254  0.003  1.0
  Mn  Mn13  1  0.418  0.244  0.499  1.0
  Mn  Mn14  1  0.427  0.758  0.002  1.0
  Mn  Mn15  1  0.237  0.010  0.740  1.0
  Mn  Mn16  1  0.246  0.485  0.259  1.0
  Mn  Mn17  1  0.084  0.746  0.997  1.0
  Ni  Ni18  1  0.747  0.247  0.506  1.0
  Ni  Ni19  1  0.755  0.754  0.994  1.0
  Ni  Ni20  1  0.255  0.246  0.006  1.0
  Ni  Ni21  1  0.247  0.753  0.494  1.0
  O  O22  1  0.900  0.100  0.377  1.0
  O  O23  1  0.926  0.887  0.105  1.0
  O  O24  1  0.925  0.595  0.895  1.0
  O  O25  1  0.754  0.852  0.618  1.0
  O  O26  1  0.742  0.165  0.879  1.0
  O  O27  1  0.902  0.415  0.619  1.0
  O  O28  1  0.758  0.645  0.375  1.0
  O  O29  1  0.579  0.136  0.390  1.0
  O  O30  1  0.601  0.859  0.125  1.0
  O  O31  1  0.748  0.339  0.127  1.0
  O  O32  1  0.593  0.640  0.867  1.0
  O  O33  1  0.426  0.113  0.895  1.0
  O  O34  1  0.400  0.900  0.623  1.0
  O  O35  1  0.573  0.367  0.617  1.0
  O  O36  1  0.254  0.148  0.382  1.0
  O  O37  1  0.402  0.585  0.381  1.0
  O  O38  1  0.425  0.405  0.105  1.0
  O  O39  1  0.242  0.835  0.121  1.0
  O  O40  1  0.101  0.141  0.875  1.0
  O  O41  1  0.258  0.355  0.625  1.0
  O  O42  1  0.248  0.661  0.873  1.0
  O  O43  1  0.079  0.864  0.610  1.0
  O  O44  1  0.073  0.633  0.383  1.0
  O  O45  1  0.093  0.360  0.133  1.0
[/CIF]
.
The material described by Li4Mn5(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(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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(5)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 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 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 Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(5) 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(5)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 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(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 Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. 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(4)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(4)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth Li site, Li(4) is bonded to one O(10), one O(3), 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(5)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 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 Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. 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(4)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(4)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. 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(4)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(4)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 2-11°. 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(5)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 Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(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 Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fourth Mn site, Mn(4) 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(5)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 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(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the fifth Mn site, Mn(5) 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(4)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(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. 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 Mn(3)O6 octahedra,  a cornercorner with one Mn(4)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(4)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 7-12°. 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 Mn(3)O6 octahedra,  a cornercorner with one Mn(4)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(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Mn(3), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(6)Li2Mn2Ni square pyramid, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(8)Li2Mn2Ni square pyramids. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(3), one Mn(5), and one Ni(2) atom to form distorted OLi2Mn3Ni octahedra that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid,  an edgeedge with one O(1)Li3Mn2Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(3)LiMn3Ni square pyramid, edges with two equivalent O(5)LiMn3Ni square pyramids, and edges with two equivalent O(9)LiMn3Ni square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the third O site, O(3) is bonded to one Li(4), one Mn(1), one Mn(4), one Mn(5), and one Ni(2) atom to form OLiMn3Ni square pyramids that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid, corners with two equivalent O(5)LiMn3Ni square pyramids, corners with two equivalent O(9)LiMn3Ni square pyramids,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(6)Li2Mn2Ni square pyramid,  an edgeedge with one O(5)LiMn3Ni square pyramid, and  an edgeedge with one O(9)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(4), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid, corners with two equivalent O(6)Li2Mn2Ni square pyramids, corners with two equivalent O(5)LiMn3Ni square pyramids,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra,  an edgeedge with one O(6)Li2Mn2Ni square pyramid, and  an edgeedge with one O(8)Li2Mn2Ni square pyramid. The corner-sharing octahedral tilt angles range from 5-9°. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Mn(4), one Mn(5), and one Ni(2) atom to form OLiMn3Ni square pyramids that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(3)LiMn3Ni square pyramids,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(3)LiMn3Ni square pyramid, and  an edgeedge with one O(9)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Mn(2), one Mn(4), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(8)Li2Mn2Ni square pyramids,  an edgeedge with one O(1)Li3Mn2Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(8)Li2Mn2Ni square pyramid, and  an edgeedge with one O(3)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 4-10°. 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 Ni(1) atom to form OLi3Mn2Ni octahedra that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(12)Li3Mn2Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)LiMn3Ni square pyramid, edges with two equivalent O(6)Li2Mn2Ni square pyramids, and edges with two equivalent O(8)Li2Mn2Ni square pyramids. The corner-sharing octahedral tilt angles range from 6-10°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Mn(2), one Mn(3), and one Ni(1) atom to form OLi2Mn2Ni square pyramids that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid, corners with two equivalent O(6)Li2Mn2Ni square pyramids, corners with two equivalent O(9)LiMn3Ni square pyramids,  an edgeedge with one O(10)Li2Mn3Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid, and  an edgeedge with one O(6)Li2Mn2Ni square pyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the ninth O site, O(9) is bonded to one Li(4), one Mn(1), one Mn(3), one Mn(5), and one Ni(2) atom to form OLiMn3Ni square pyramids that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid, corners with two equivalent O(8)Li2Mn2Ni square pyramids, corners with two equivalent O(3)LiMn3Ni square pyramids,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(3)LiMn3Ni square pyramid, and  an edgeedge with one O(5)LiMn3Ni square pyramid. The corner-sharing octahedral tilt angles range from 1-10°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Mn(1), one Mn(3), one Mn(5), and one Ni(2) atom to form OLi2Mn3Ni octahedra that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid,  an edgeedge with one O(1)Li3Mn2Ni octahedra,  an edgeedge with one O(7)Li3Mn2Ni octahedra, edges with two equivalent O(11)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(5)LiMn3Ni square pyramid, edges with two equivalent O(3)LiMn3Ni square pyramids, and edges with two equivalent O(9)LiMn3Ni square pyramids. The corner-sharing octahedral tilt angles range from 2-10°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), one Mn(5), and one Ni(2) atom to form OLi2Mn3Ni octahedra that share  a cornercorner with one O(2)Li2Mn3Ni octahedra,  a cornercorner with one O(12)Li3Mn2Ni octahedra,  a cornercorner with one O(7)Li3Mn2Ni octahedra,  a cornercorner with one O(6)Li2Mn2Ni square pyramid,  a cornercorner with one O(5)LiMn3Ni square pyramid,  a cornercorner with one O(9)LiMn3Ni square pyramid,  an edgeedge with one O(1)Li3Mn2Ni octahedra,  an edgeedge with one O(12)Li3Mn2Ni octahedra, edges with two equivalent O(10)Li2Mn3Ni octahedra, edges with two equivalent O(2)Li2Mn3Ni octahedra,  an edgeedge with one O(4)Li2Mn2Ni square pyramid,  an edgeedge with one O(9)LiMn3Ni square pyramid, edges with two equivalent O(3)LiMn3Ni square pyramids, and edges with two equivalent O(5)LiMn3Ni square pyramids. The corner-sharing octahedral tilt angles range from 3-6°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Mn(4), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share  a cornercorner with one O(10)Li2Mn3Ni octahedra,  a cornercorner with one O(11)Li2Mn3Ni octahedra,  a cornercorner with one O(1)Li3Mn2Ni octahedra,  a cornercorner with one O(4)Li2Mn2Ni square pyramid,  a cornercorner with one O(8)Li2Mn2Ni square pyramid,  a cornercorner with one O(3)LiMn3Ni square pyramid,  an edgeedge with one O(11)Li2Mn3Ni octahedra,  an edgeedge with one O(2)Li2Mn3Ni octahedra, edges with two equivalent O(1)Li3Mn2Ni octahedra, edges with two equivalent O(7)Li3Mn2Ni octahedra,  an edgeedge with one O(8)Li2Mn2Ni square pyramid,  an edgeedge with one O(5)LiMn3Ni square pyramid, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(6)Li2Mn2Ni square pyramids. The corner-sharing octahedral tilt angles range from 2-8°. is represented by the CIF card [CIF]
data_Li4Mn5(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.920
_cell_length_b   5.187
_cell_length_c   9.834
_cell_angle_alpha   79.297
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   447.116
_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  0.918  0.487  0.263  1.0
  Li  Li1  1  0.589  0.007  0.743  1.0
  Li  Li2  1  0.576  0.751  0.495  1.0
  Li  Li3  1  0.580  0.495  0.259  1.0
  Li  Li4  1  0.418  0.513  0.737  1.0
  Li  Li5  1  0.076  0.249  0.505  1.0
  Li  Li6  1  0.089  0.993  0.257  1.0
  Li  Li7  1  0.080  0.505  0.741  1.0
  Mn  Mn8  1  0.927  0.242  0.998  1.0
  Mn  Mn9  1  0.918  0.756  0.501  1.0
  Mn  Mn10  1  0.737  0.990  0.260  1.0
  Mn  Mn11  1  0.746  0.515  0.741  1.0
  Mn  Mn12  1  0.584  0.254  0.003  1.0
  Mn  Mn13  1  0.418  0.244  0.499  1.0
  Mn  Mn14  1  0.427  0.758  0.002  1.0
  Mn  Mn15  1  0.237  0.010  0.740  1.0
  Mn  Mn16  1  0.246  0.485  0.259  1.0
  Mn  Mn17  1  0.084  0.746  0.997  1.0
  Ni  Ni18  1  0.747  0.247  0.506  1.0
  Ni  Ni19  1  0.755  0.754  0.994  1.0
  Ni  Ni20  1  0.255  0.246  0.006  1.0
  Ni  Ni21  1  0.247  0.753  0.494  1.0
  O  O22  1  0.900  0.100  0.377  1.0
  O  O23  1  0.926  0.887  0.105  1.0
  O  O24  1  0.925  0.595  0.895  1.0
  O  O25  1  0.754  0.852  0.618  1.0
  O  O26  1  0.742  0.165  0.879  1.0
  O  O27  1  0.902  0.415  0.619  1.0
  O  O28  1  0.758  0.645  0.375  1.0
  O  O29  1  0.579  0.136  0.390  1.0
  O  O30  1  0.601  0.859  0.125  1.0
  O  O31  1  0.748  0.339  0.127  1.0
  O  O32  1  0.593  0.640  0.867  1.0
  O  O33  1  0.426  0.113  0.895  1.0
  O  O34  1  0.400  0.900  0.623  1.0
  O  O35  1  0.573  0.367  0.617  1.0
  O  O36  1  0.254  0.148  0.382  1.0
  O  O37  1  0.402  0.585  0.381  1.0
  O  O38  1  0.425  0.405  0.105  1.0
  O  O39  1  0.242  0.835  0.121  1.0
  O  O40  1  0.101  0.141  0.875  1.0
  O  O41  1  0.258  0.355  0.625  1.0
  O  O42  1  0.248  0.661  0.873  1.0
  O  O43  1  0.079  0.864  0.610  1.0
  O  O44  1  0.073  0.633  0.383  1.0
  O  O45  1  0.093  0.360  0.133  1.0
[/CIF]
.