The structure described by Li5FeO4 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(14), one O(2), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(19)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra,  an edgeedge with one Li(10)O4 trigonal pyramid, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(12), one O(16), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(20)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(15), one O(16), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(2), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Li(16)O4 trigonal pyramids,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(13), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra, and  an edgeedge with one Fe(4)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra,  an edgeedge with one Li(10)O4 trigonal pyramid, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(14), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra, and  an edgeedge with one Fe(4)O4 tetrahedra. In the ninth Li site, Li(9) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(10)O4 trigonal pyramids, corners with two equivalent Li(16)O4 trigonal pyramids,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the tenth Li site, Li(10) is bonded to one O(10), one O(2), one O(6), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Li(16)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(19)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the twelfth Li site, Li(12) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra, and  an edgeedge with one Li(20)O4 tetrahedra. In the thirteenth Li site, Li(13) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(7), and one O(8) atom. In the fourteenth Li site, Li(14) is bonded to one O(11), one O(12), one O(14), and one O(3) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(17)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the fifteenth Li site, Li(15) is bonded to one O(10), one O(15), one O(16), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the sixteenth Li site, Li(16) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Li(10)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the seventeenth Li site, Li(17) is bonded to one O(11), one O(12), one O(13), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the eighteenth Li site, Li(18) is bonded to one O(15), one O(16), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the nineteenth Li site, Li(19) is bonded to one O(1), one O(13), one O(14), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the twentieth Li site, Li(20) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Fe(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(14), and one O(6) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(19)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra, and  an edgeedge with one Li(17)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(15), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(10)O4 trigonal pyramids,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(3), one O(4), and one O(5) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(17)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(16), one Li(19), one Li(5), one Li(7), one Li(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 54-69°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(16), one Li(5), one Li(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(14), one Li(2), one Li(20), one Li(3), one Li(8), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(17), one Li(2), one Li(20), one Li(4), one Li(6), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(11), one Li(19), one Li(6), one Li(8), one Li(9), and one Fe(4) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(10), one Li(11), one Li(6), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(9)Li5Fe octahedra,  a cornercorner with one O(12)Li4Fe trigonal bipyramid, and edges with two equivalent O(14)Li5Fe octahedra. The corner-sharing octahedral tilt angles are 64°. In the seventh O site, O(7) is bonded to one Li(12), one Li(13), one Li(15), one Li(3), one Li(5), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid, and  an edgeedge with one O(8)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the eighth O site, O(8) is bonded to one Li(12), one Li(13), one Li(18), one Li(4), one Li(7), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li5Fe octahedra, and  an edgeedge with one O(9)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the ninth O site, O(9) is bonded to one Li(10), one Li(16), one Li(18), one Li(7), one Li(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 64°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(15), one Li(5), one Li(9), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Li(12), one Li(14), one Li(17), one Li(20), and one Fe(4) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(14)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, and corners with two equivalent O(12)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-72°. In the twelfth O site, O(12) is bonded to one Li(13), one Li(14), one Li(17), one Li(2), and one Fe(2) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(6)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, corners with two equivalent O(11)Li4Fe trigonal bipyramids, and  an edgeedge with one O(14)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(1), one Li(16), one Li(17), one Li(19), one Li(6), and one Fe(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(11), one Li(14), one Li(19), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid, edges with two equivalent O(6)Li5Fe octahedra, and  an edgeedge with one O(12)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. In the fifteenth O site, O(15) is bonded in a 7-coordinate geometry to one Li(12), one Li(15), one Li(18), one Li(20), one Li(3), one Li(4), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 7-coordinate geometry to one Li(13), one Li(15), one Li(18), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   6.779
_cell_length_c   11.017
_cell_angle_alpha   89.894
_cell_angle_beta   78.176
_cell_angle_gamma   89.758
_symmetry_Int_Tables_number   1
_cell_volume   409.758
_cell_formula_units_Z   4
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  0.098  0.213  0.289  1.0
  Li  Li1  1  0.008  0.254  0.659  1.0
  Li  Li2  1  0.097  0.980  0.801  1.0
  Li  Li3  1  0.109  0.529  0.798  1.0
  Li  Li4  1  0.277  0.967  0.080  1.0
  Li  Li5  1  0.222  0.473  0.424  1.0
  Li  Li6  1  0.314  0.534  0.059  1.0
  Li  Li7  1  0.180  0.025  0.447  1.0
  Li  Li8  1  0.405  0.713  0.218  1.0
  Li  Li9  1  0.507  0.257  0.171  1.0
  Li  Li10  1  0.587  0.967  0.308  1.0
  Li  Li11  1  0.492  0.755  0.824  1.0
  Li  Li12  1  0.545  0.262  0.766  1.0
  Li  Li13  1  0.772  0.983  0.571  1.0
  Li  Li14  1  0.678  0.042  0.936  1.0
  Li  Li15  1  0.911  0.471  0.196  1.0
  Li  Li16  1  0.800  0.530  0.562  1.0
  Li  Li17  1  0.697  0.469  0.929  1.0
  Li  Li18  1  0.988  0.755  0.335  1.0
  Li  Li19  1  0.890  0.753  0.701  1.0
  Fe  Fe20  1  0.171  0.253  0.948  1.0
  Fe  Fe21  1  0.680  0.261  0.432  1.0
  Fe  Fe22  1  0.826  0.759  0.060  1.0
  Fe  Fe23  1  0.325  0.751  0.568  1.0
  O  O24  1  0.095  0.731  0.142  1.0
  O  O25  1  0.167  0.267  0.118  1.0
  O  O26  1  0.103  0.968  0.626  1.0
  O  O27  1  0.110  0.535  0.622  1.0
  O  O28  1  0.338  0.763  0.392  1.0
  O  O29  1  0.400  0.228  0.359  1.0
  O  O30  1  0.363  0.027  0.889  1.0
  O  O31  1  0.374  0.474  0.882  1.0
  O  O32  1  0.634  0.525  0.111  1.0
  O  O33  1  0.600  0.963  0.123  1.0
  O  O34  1  0.602  0.751  0.640  1.0
  O  O35  1  0.687  0.260  0.602  1.0
  O  O36  1  0.905  0.466  0.371  1.0
  O  O37  1  0.868  0.023  0.384  1.0
  O  O38  1  0.858  0.756  0.881  1.0
  O  O39  1  0.910  0.252  0.859  1.0
[/CIF]
.
The structure described by Li5FeO4 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(14), one O(2), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(19)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra,  an edgeedge with one Li(10)O4 trigonal pyramid, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(12), one O(16), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(20)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(15), one O(16), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(2), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Li(16)O4 trigonal pyramids,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(13), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra, and  an edgeedge with one Fe(4)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra,  an edgeedge with one Li(10)O4 trigonal pyramid, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(14), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra, and  an edgeedge with one Fe(4)O4 tetrahedra. In the ninth Li site, Li(9) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(10)O4 trigonal pyramids, corners with two equivalent Li(16)O4 trigonal pyramids,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the tenth Li site, Li(10) is bonded to one O(10), one O(2), one O(6), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Li(16)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(19)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(10)O4 trigonal pyramid. In the twelfth Li site, Li(12) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra, and  an edgeedge with one Li(20)O4 tetrahedra. In the thirteenth Li site, Li(13) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(7), and one O(8) atom. In the fourteenth Li site, Li(14) is bonded to one O(11), one O(12), one O(14), and one O(3) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(17)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the fifteenth Li site, Li(15) is bonded to one O(10), one O(15), one O(16), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the sixteenth Li site, Li(16) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Li(10)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(19)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the seventeenth Li site, Li(17) is bonded to one O(11), one O(12), one O(13), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the eighteenth Li site, Li(18) is bonded to one O(15), one O(16), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the nineteenth Li site, Li(19) is bonded to one O(1), one O(13), one O(14), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the twentieth Li site, Li(20) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Fe(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(14), and one O(6) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(19)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra,  a cornercorner with one Li(10)O4 trigonal pyramid,  a cornercorner with one Li(16)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(11)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra, and  an edgeedge with one Li(17)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(15), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(10)O4 trigonal pyramids,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Li(16)O4 trigonal pyramid. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(3), one O(4), and one O(5) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(19)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(17)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(16), one Li(19), one Li(5), one Li(7), one Li(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 54-69°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(16), one Li(5), one Li(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(14), one Li(2), one Li(20), one Li(3), one Li(8), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(17), one Li(2), one Li(20), one Li(4), one Li(6), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(11), one Li(19), one Li(6), one Li(8), one Li(9), and one Fe(4) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(10), one Li(11), one Li(6), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(9)Li5Fe octahedra,  a cornercorner with one O(12)Li4Fe trigonal bipyramid, and edges with two equivalent O(14)Li5Fe octahedra. The corner-sharing octahedral tilt angles are 64°. In the seventh O site, O(7) is bonded to one Li(12), one Li(13), one Li(15), one Li(3), one Li(5), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid, and  an edgeedge with one O(8)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the eighth O site, O(8) is bonded to one Li(12), one Li(13), one Li(18), one Li(4), one Li(7), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li5Fe octahedra, and  an edgeedge with one O(9)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the ninth O site, O(9) is bonded to one Li(10), one Li(16), one Li(18), one Li(7), one Li(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 64°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(15), one Li(5), one Li(9), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Li(12), one Li(14), one Li(17), one Li(20), and one Fe(4) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(14)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, and corners with two equivalent O(12)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-72°. In the twelfth O site, O(12) is bonded to one Li(13), one Li(14), one Li(17), one Li(2), and one Fe(2) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(6)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, corners with two equivalent O(11)Li4Fe trigonal bipyramids, and  an edgeedge with one O(14)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(1), one Li(16), one Li(17), one Li(19), one Li(6), and one Fe(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(11), one Li(14), one Li(19), one Li(8), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid, edges with two equivalent O(6)Li5Fe octahedra, and  an edgeedge with one O(12)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. In the fifteenth O site, O(15) is bonded in a 7-coordinate geometry to one Li(12), one Li(15), one Li(18), one Li(20), one Li(3), one Li(4), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 7-coordinate geometry to one Li(13), one Li(15), one Li(18), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   6.779
_cell_length_c   11.017
_cell_angle_alpha   89.894
_cell_angle_beta   78.176
_cell_angle_gamma   89.758
_symmetry_Int_Tables_number   1
_cell_volume   409.758
_cell_formula_units_Z   4
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  0.098  0.213  0.289  1.0
  Li  Li1  1  0.008  0.254  0.659  1.0
  Li  Li2  1  0.097  0.980  0.801  1.0
  Li  Li3  1  0.109  0.529  0.798  1.0
  Li  Li4  1  0.277  0.967  0.080  1.0
  Li  Li5  1  0.222  0.473  0.424  1.0
  Li  Li6  1  0.314  0.534  0.059  1.0
  Li  Li7  1  0.180  0.025  0.447  1.0
  Li  Li8  1  0.405  0.713  0.218  1.0
  Li  Li9  1  0.507  0.257  0.171  1.0
  Li  Li10  1  0.587  0.967  0.308  1.0
  Li  Li11  1  0.492  0.755  0.824  1.0
  Li  Li12  1  0.545  0.262  0.766  1.0
  Li  Li13  1  0.772  0.983  0.571  1.0
  Li  Li14  1  0.678  0.042  0.936  1.0
  Li  Li15  1  0.911  0.471  0.196  1.0
  Li  Li16  1  0.800  0.530  0.562  1.0
  Li  Li17  1  0.697  0.469  0.929  1.0
  Li  Li18  1  0.988  0.755  0.335  1.0
  Li  Li19  1  0.890  0.753  0.701  1.0
  Fe  Fe20  1  0.171  0.253  0.948  1.0
  Fe  Fe21  1  0.680  0.261  0.432  1.0
  Fe  Fe22  1  0.826  0.759  0.060  1.0
  Fe  Fe23  1  0.325  0.751  0.568  1.0
  O  O24  1  0.095  0.731  0.142  1.0
  O  O25  1  0.167  0.267  0.118  1.0
  O  O26  1  0.103  0.968  0.626  1.0
  O  O27  1  0.110  0.535  0.622  1.0
  O  O28  1  0.338  0.763  0.392  1.0
  O  O29  1  0.400  0.228  0.359  1.0
  O  O30  1  0.363  0.027  0.889  1.0
  O  O31  1  0.374  0.474  0.882  1.0
  O  O32  1  0.634  0.525  0.111  1.0
  O  O33  1  0.600  0.963  0.123  1.0
  O  O34  1  0.602  0.751  0.640  1.0
  O  O35  1  0.687  0.260  0.602  1.0
  O  O36  1  0.905  0.466  0.371  1.0
  O  O37  1  0.868  0.023  0.384  1.0
  O  O38  1  0.858  0.756  0.881  1.0
  O  O39  1  0.910  0.252  0.859  1.0
[/CIF]
.