Li3Fe9O5F11 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(4), and one F(7) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(2)F4 tetrahedra,  a cornercorner with one Fe(5)O2F2 tetrahedra, corners with two equivalent Fe(6)O2F2 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. In the second Li site, Li(2) is bonded to one O(4), one F(10), one F(11), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F2 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(5)O2F2 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(5), one F(10), one F(11), one F(5), one F(6), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F2 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(5)O2F2 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(4), one F(5), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)F4 tetrahedra, corners with three equivalent Fe(6)O2F2 tetrahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Li(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one F(5), one F(7), one F(8), and one F(9) atom to form FeF4 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, and corners with three equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(7) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(2)F4 tetrahedra,  a cornercorner with one Fe(5)O2F2 tetrahedra, corners with two equivalent Fe(6)O2F2 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one F(1), one F(2), one F(4), and one F(7) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(2)F4 tetrahedra,  a cornercorner with one Fe(5)O2F2 tetrahedra, corners with two equivalent Fe(6)O2F2 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one F(1), and one F(10) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, and corners with three equivalent Fe(9)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one F(11), and one F(4) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Li(3)OF5 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, and corners with three equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-67°. In the seventh Fe site, Fe(7) is bonded to one O(3), one F(2), one F(3), and one F(6) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Li(3)OF5 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, and corners with three equivalent Fe(9)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. In the eighth Fe site, Fe(8) is bonded to one O(4), one O(5), one F(11), one F(6), one F(8), and one F(9) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(6)O2F2 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(5)O2F2 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent Li(3)OF5 octahedra. In the ninth Fe site, Fe(9) is bonded to one O(3), one O(4), one O(5), one F(10), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O2F2 tetrahedra, corners with three equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Li(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a tetrahedral geometry to one Fe(3), one Fe(4), one Fe(7), and one Fe(9) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(5), one Fe(8), and one Fe(9) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(5), one Fe(8), and one Fe(9) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), one Fe(7), and one Fe(9) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(7), and one Fe(9) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a tetrahedral geometry to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(7), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(8) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(5), and one Fe(9) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(6), and one Fe(8) atom.
Li3Fe9O5F11 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(1), one F(2), one F(3), one F(4), and one F(7) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(2)F4 tetrahedra,  a cornercorner with one Fe(5)O2F2 tetrahedra, corners with two equivalent Fe(6)O2F2 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-F(1) bond length is 2.06 Å. The Li(1)-F(2) bond length is 2.13 Å. The Li(1)-F(3) bond length is 2.18 Å. The Li(1)-F(4) bond length is 2.19 Å. The Li(1)-F(7) bond length is 2.25 Å. In the second Li site, Li(2) is bonded to one O(4), one F(10), one F(11), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F2 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(5)O2F2 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-F(10) bond length is 2.13 Å. The Li(2)-F(11) bond length is 2.15 Å. The Li(2)-F(5) bond length is 2.09 Å. The Li(2)-F(6) bond length is 2.18 Å. The Li(2)-F(8) bond length is 2.26 Å. In the third Li site, Li(3) is bonded to one O(5), one F(10), one F(11), one F(5), one F(6), and one F(9) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F2 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(5)O2F2 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent Fe(8)O2F4 octahedra. The Li(3)-O(5) bond length is 1.97 Å. The Li(3)-F(10) bond length is 2.12 Å. The Li(3)-F(11) bond length is 2.25 Å. The Li(3)-F(5) bond length is 2.12 Å. The Li(3)-F(6) bond length is 2.12 Å. The Li(3)-F(9) bond length is 2.24 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(4), one F(5), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)F4 tetrahedra, corners with three equivalent Fe(6)O2F2 tetrahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Li(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. The Fe(1)-O(1) bond length is 2.11 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-F(4) bond length is 2.18 Å. The Fe(1)-F(5) bond length is 2.14 Å. The Fe(1)-F(8) bond length is 2.18 Å. The Fe(1)-F(9) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded to one F(5), one F(7), one F(8), and one F(9) atom to form FeF4 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, and corners with three equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. The Fe(2)-F(5) bond length is 2.02 Å. The Fe(2)-F(7) bond length is 2.06 Å. The Fe(2)-F(8) bond length is 2.03 Å. The Fe(2)-F(9) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(7) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(2)F4 tetrahedra,  a cornercorner with one Fe(5)O2F2 tetrahedra, corners with two equivalent Fe(6)O2F2 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Fe(4)O2F4 octahedra. The Fe(3)-O(1) bond length is 2.13 Å. The Fe(3)-O(2) bond length is 2.03 Å. The Fe(3)-O(3) bond length is 2.13 Å. The Fe(3)-F(1) bond length is 2.28 Å. The Fe(3)-F(3) bond length is 2.19 Å. The Fe(3)-F(7) bond length is 2.29 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one F(1), one F(2), one F(4), and one F(7) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(2)F4 tetrahedra,  a cornercorner with one Fe(5)O2F2 tetrahedra, corners with two equivalent Fe(6)O2F2 tetrahedra, corners with two equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The Fe(4)-O(1) bond length is 2.00 Å. The Fe(4)-O(3) bond length is 2.01 Å. The Fe(4)-F(1) bond length is 2.22 Å. The Fe(4)-F(2) bond length is 2.25 Å. The Fe(4)-F(4) bond length is 2.23 Å. The Fe(4)-F(7) bond length is 2.30 Å. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one F(1), and one F(10) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Fe(8)O2F4 octahedra, and corners with three equivalent Fe(9)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. The Fe(5)-O(4) bond length is 1.91 Å. The Fe(5)-O(5) bond length is 1.92 Å. The Fe(5)-F(1) bond length is 2.15 Å. The Fe(5)-F(10) bond length is 2.19 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one F(11), and one F(4) atom to form FeO2F2 tetrahedra that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Li(3)OF5 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, and corners with three equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-67°. The Fe(6)-O(1) bond length is 1.96 Å. The Fe(6)-O(2) bond length is 1.94 Å. The Fe(6)-F(11) bond length is 2.10 Å. The Fe(6)-F(4) bond length is 2.16 Å. In the seventh Fe site, Fe(7) is bonded to one O(3), one F(2), one F(3), and one F(6) atom to form FeOF3 tetrahedra that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Li(3)OF5 octahedra,  a cornercorner with one Fe(8)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O3F3 octahedra, and corners with three equivalent Fe(9)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. The Fe(7)-O(3) bond length is 1.96 Å. The Fe(7)-F(2) bond length is 2.05 Å. The Fe(7)-F(3) bond length is 2.15 Å. The Fe(7)-F(6) bond length is 2.05 Å. In the eighth Fe site, Fe(8) is bonded to one O(4), one O(5), one F(11), one F(6), one F(8), and one F(9) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(6)O2F2 tetrahedra,  a cornercorner with one Fe(7)OF3 tetrahedra, corners with two equivalent Fe(2)F4 tetrahedra, corners with two equivalent Fe(5)O2F2 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(9)O3F3 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with two equivalent Li(3)OF5 octahedra. The Fe(8)-O(4) bond length is 2.00 Å. The Fe(8)-O(5) bond length is 1.99 Å. The Fe(8)-F(11) bond length is 2.25 Å. The Fe(8)-F(6) bond length is 2.21 Å. The Fe(8)-F(8) bond length is 2.27 Å. The Fe(8)-F(9) bond length is 2.20 Å. In the ninth Fe site, Fe(9) is bonded to one O(3), one O(4), one O(5), one F(10), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O2F2 tetrahedra, corners with three equivalent Fe(7)OF3 tetrahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Li(3)OF5 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(8)O2F4 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. The Fe(9)-O(3) bond length is 2.07 Å. The Fe(9)-O(4) bond length is 2.11 Å. The Fe(9)-O(5) bond length is 2.12 Å. The Fe(9)-F(10) bond length is 2.13 Å. The Fe(9)-F(2) bond length is 2.28 Å. The Fe(9)-F(3) bond length is 2.31 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a tetrahedral geometry to one Fe(3), one Fe(4), one Fe(7), and one Fe(9) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(5), one Fe(8), and one Fe(9) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(5), one Fe(8), and one Fe(9) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), one Fe(7), and one Fe(9) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(7), and one Fe(9) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a tetrahedral geometry to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(7), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(8) atom. In the tenth F site, F(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(5), and one Fe(9) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(6), and one Fe(8) atom.