Li5Fe7O3F13 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(6), and two equivalent F(7) atoms to form LiF4 tetrahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Li(5)F6 octahedra, corners with two equivalent Fe(3)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and corners with four equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the second Li site, Li(2) is bonded to one O(3), one F(1), and two equivalent F(8) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Li(5)F6 octahedra, corners with two equivalent Fe(3)O2F4 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, and corners with four equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the third Li site, Li(3) is bonded to one O(1), one F(9), and two equivalent F(3) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Li(5)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and corners with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. In the fourth Li site, Li(4) is bonded to one O(2), one F(5), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Li(5)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, and corners with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. In the fifth Li site, Li(5) is bonded to one F(5), one F(9), two equivalent F(7), and two equivalent F(8) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)OF3 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and edges with four equivalent Fe(4)OF5 octahedra. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Li(5)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(6) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Fe(2)F6 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Li(3)OF3 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Li(5)F6 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), two equivalent F(2), and two equivalent F(8) atoms to form FeO2F4 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Li(5)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Fe(1), and two equivalent Fe(3) atoms to form OLiFe3 tetrahedra that share  a cornercorner with one F(4)LiFe3 tetrahedra, corners with two equivalent O(2)LiFe3 tetrahedra, and corners with two equivalent F(7)Li2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(4), one Fe(5), and two equivalent Fe(3) atoms to form OLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra and  a cornercorner with one F(5)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(5), and two equivalent Fe(4) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted FLiFe3 tetrahedra that share  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent F(7)Li2Fe2 trigonal pyramids,  an edgeedge with one F(5)Li2Fe2 trigonal pyramid, and edges with two equivalent F(7)Li2Fe2 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(4), one Li(5), and two equivalent Fe(4) atoms to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 tetrahedra,  an edgeedge with one F(4)LiFe3 tetrahedra, and edges with two equivalent F(7)Li2Fe2 trigonal pyramids. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(3) atoms. In the seventh F site, F(7) is bonded to one Li(1), one Li(5), one Fe(1), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 tetrahedra,  a cornercorner with one F(4)LiFe3 tetrahedra,  a cornercorner with one F(7)Li2Fe2 trigonal pyramid,  an edgeedge with one F(4)LiFe3 tetrahedra,  an edgeedge with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(7)Li2Fe2 trigonal pyramid. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Fe(4), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), and two equivalent Fe(4) atoms.
Li5Fe7O3F13 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(6), and two equivalent F(7) atoms to form LiF4 tetrahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Li(5)F6 octahedra, corners with two equivalent Fe(3)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and corners with four equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Li(1)-F(4) bond length is 2.02 Å. The Li(1)-F(6) bond length is 2.02 Å. Both Li(1)-F(7) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded to one O(3), one F(1), and two equivalent F(8) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Li(5)F6 octahedra, corners with two equivalent Fe(3)O2F4 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, and corners with four equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. The Li(2)-O(3) bond length is 1.94 Å. The Li(2)-F(1) bond length is 2.02 Å. Both Li(2)-F(8) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(1), one F(9), and two equivalent F(3) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Li(5)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and corners with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. The Li(3)-O(1) bond length is 1.98 Å. The Li(3)-F(9) bond length is 1.98 Å. Both Li(3)-F(3) bond lengths are 1.97 Å. In the fourth Li site, Li(4) is bonded to one O(2), one F(5), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Li(5)F6 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, and corners with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. The Li(4)-O(2) bond length is 2.03 Å. The Li(4)-F(5) bond length is 2.05 Å. Both Li(4)-F(2) bond lengths are 2.01 Å. In the fifth Li site, Li(5) is bonded to one F(5), one F(9), two equivalent F(7), and two equivalent F(8) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)OF3 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and edges with four equivalent Fe(4)OF5 octahedra. The Li(5)-F(5) bond length is 2.00 Å. The Li(5)-F(9) bond length is 2.15 Å. Both Li(5)-F(7) bond lengths are 2.15 Å. Both Li(5)-F(8) bond lengths are 2.07 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(7) atoms to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Li(5)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The Fe(1)-O(1) bond length is 1.97 Å. The Fe(1)-F(4) bond length is 2.11 Å. Both Fe(1)-F(3) bond lengths are 2.21 Å. Both Fe(1)-F(7) bond lengths are 2.15 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(6), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. The Fe(2)-F(1) bond length is 2.08 Å. The Fe(2)-F(6) bond length is 2.09 Å. Both Fe(2)-F(2) bond lengths are 2.11 Å. Both Fe(2)-F(3) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(6) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Fe(2)F6 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The Fe(3)-O(1) bond length is 1.99 Å. The Fe(3)-O(2) bond length is 1.99 Å. The Fe(3)-F(1) bond length is 2.21 Å. The Fe(3)-F(2) bond length is 2.23 Å. The Fe(3)-F(3) bond length is 2.27 Å. The Fe(3)-F(6) bond length is 2.25 Å. In the fourth Fe site, Fe(4) is bonded to one O(3), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Li(3)OF3 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Li(5)F6 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The Fe(4)-O(3) bond length is 1.97 Å. The Fe(4)-F(4) bond length is 2.30 Å. The Fe(4)-F(5) bond length is 2.23 Å. The Fe(4)-F(7) bond length is 2.11 Å. The Fe(4)-F(8) bond length is 2.12 Å. The Fe(4)-F(9) bond length is 2.16 Å. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), two equivalent F(2), and two equivalent F(8) atoms to form FeO2F4 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Li(5)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(4)OF5 octahedra. The Fe(5)-O(2) bond length is 2.00 Å. The Fe(5)-O(3) bond length is 2.00 Å. Both Fe(5)-F(2) bond lengths are 2.25 Å. Both Fe(5)-F(8) bond lengths are 2.24 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Fe(1), and two equivalent Fe(3) atoms to form OLiFe3 tetrahedra that share  a cornercorner with one F(4)LiFe3 tetrahedra, corners with two equivalent O(2)LiFe3 tetrahedra, and corners with two equivalent F(7)Li2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(4), one Fe(5), and two equivalent Fe(3) atoms to form OLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra and  a cornercorner with one F(5)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(5), and two equivalent Fe(4) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(2), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted FLiFe3 tetrahedra that share  a cornercorner with one O(1)LiFe3 tetrahedra, corners with two equivalent F(7)Li2Fe2 trigonal pyramids,  an edgeedge with one F(5)Li2Fe2 trigonal pyramid, and edges with two equivalent F(7)Li2Fe2 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(4), one Li(5), and two equivalent Fe(4) atoms to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 tetrahedra,  an edgeedge with one F(4)LiFe3 tetrahedra, and edges with two equivalent F(7)Li2Fe2 trigonal pyramids. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(3) atoms. In the seventh F site, F(7) is bonded to one Li(1), one Li(5), one Fe(1), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 tetrahedra,  a cornercorner with one F(4)LiFe3 tetrahedra,  a cornercorner with one F(7)Li2Fe2 trigonal pyramid,  an edgeedge with one F(4)LiFe3 tetrahedra,  an edgeedge with one F(5)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(7)Li2Fe2 trigonal pyramid. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Fe(4), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), and two equivalent Fe(4) atoms.