Li3Fe5OF11 is Ilmenite-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 in a 6-coordinate geometry to one F(10), one F(3), one F(4), one F(6), one F(7), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(10), one F(2), one F(4), and one F(7) atom. In the third Li site, Li(3) is bonded to one F(11), one F(3), one F(5), one F(6), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(5)F6 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(5), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(5)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with three equivalent Li(3)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and  a faceface with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the second Fe site, Fe(2) is bonded to one F(1), one F(10), one F(2), one F(4), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third Fe site, Fe(3) is bonded to one O(1), one F(11), one F(3), one F(5), one F(6), and one F(9) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(10), one F(11), one F(2), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(3)F6 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the fifth Fe site, Fe(5) is bonded to one F(3), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)OF5 octahedra, and edges with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. O(1) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, corners with three equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one F(10)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(9)LiFe3 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(10)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid,  a cornercorner with one F(9)LiFe3 trigonal pyramid, corners with three equivalent O(1)LiFe3 trigonal pyramids, and  an edgeedge with one F(10)Li2Fe2 trigonal pyramid. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded to one Li(1), one Li(3), one Fe(3), and one Fe(5) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one F(10)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid, corners with three equivalent F(9)LiFe3 trigonal pyramids, and  an edgeedge with one F(8)Li2Fe2 trigonal pyramid. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(3), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(5) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one F(10)Li2Fe2 trigonal pyramid,  an edgeedge with one F(3)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(9)LiFe3 trigonal pyramid. In the ninth F site, F(9) is bonded to one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with three equivalent F(3)Li2Fe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and  an edgeedge with one F(8)Li2Fe2 trigonal pyramid. In the tenth F site, F(10) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one F(8)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(4) atom.
Li3Fe5OF11 is Ilmenite-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 in a 6-coordinate geometry to one F(10), one F(3), one F(4), one F(6), one F(7), and one F(8) atom. The Li(1)-F(10) bond length is 2.02 Å. The Li(1)-F(3) bond length is 2.16 Å. The Li(1)-F(4) bond length is 1.96 Å. The Li(1)-F(6) bond length is 1.97 Å. The Li(1)-F(7) bond length is 2.42 Å. The Li(1)-F(8) bond length is 2.28 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(10), one F(2), one F(4), and one F(7) atom. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-F(1) bond length is 2.39 Å. The Li(2)-F(10) bond length is 2.31 Å. The Li(2)-F(2) bond length is 1.96 Å. The Li(2)-F(4) bond length is 2.52 Å. The Li(2)-F(7) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one F(11), one F(3), one F(5), one F(6), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share  a cornercorner with one Fe(2)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(4)OF5 octahedra, edges with two equivalent Fe(5)F6 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. The Li(3)-F(11) bond length is 1.96 Å. The Li(3)-F(3) bond length is 1.97 Å. The Li(3)-F(5) bond length is 2.38 Å. The Li(3)-F(6) bond length is 2.31 Å. The Li(3)-F(8) bond length is 1.98 Å. The Li(3)-F(9) bond length is 2.12 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(5), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(5)F6 octahedra, corners with two equivalent Fe(4)OF5 octahedra, corners with three equivalent Li(3)F6 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and  a faceface with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-F(1) bond length is 2.16 Å. The Fe(1)-F(11) bond length is 2.32 Å. The Fe(1)-F(2) bond length is 2.20 Å. The Fe(1)-F(5) bond length is 2.04 Å. The Fe(1)-F(9) bond length is 2.13 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(10), one F(2), one F(4), one F(7), and one F(8) atom to form FeF6 octahedra that share  a cornercorner with one Li(3)F6 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. The Fe(2)-F(1) bond length is 2.20 Å. The Fe(2)-F(10) bond length is 2.07 Å. The Fe(2)-F(2) bond length is 2.14 Å. The Fe(2)-F(4) bond length is 2.12 Å. The Fe(2)-F(7) bond length is 2.04 Å. The Fe(2)-F(8) bond length is 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(11), one F(3), one F(5), one F(6), and one F(9) atom to form distorted FeOF5 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. The Fe(3)-O(1) bond length is 1.98 Å. The Fe(3)-F(11) bond length is 2.10 Å. The Fe(3)-F(3) bond length is 2.13 Å. The Fe(3)-F(5) bond length is 2.29 Å. The Fe(3)-F(6) bond length is 2.16 Å. The Fe(3)-F(9) bond length is 2.25 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(1), one F(10), one F(11), one F(2), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(3)F6 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. The Fe(4)-O(1) bond length is 2.00 Å. The Fe(4)-F(1) bond length is 2.06 Å. The Fe(4)-F(10) bond length is 2.14 Å. The Fe(4)-F(11) bond length is 2.25 Å. The Fe(4)-F(2) bond length is 2.33 Å. The Fe(4)-F(5) bond length is 2.16 Å. In the fifth Fe site, Fe(5) is bonded to one F(3), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(3)OF5 octahedra, and edges with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Fe(5)-F(3) bond length is 2.15 Å. The Fe(5)-F(4) bond length is 2.10 Å. The Fe(5)-F(6) bond length is 2.08 Å. The Fe(5)-F(7) bond length is 2.14 Å. The Fe(5)-F(8) bond length is 2.10 Å. The Fe(5)-F(9) bond length is 2.10 Å. O(1) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid, corners with three equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one F(10)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(9)LiFe3 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(10)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid,  a cornercorner with one F(9)LiFe3 trigonal pyramid, corners with three equivalent O(1)LiFe3 trigonal pyramids, and  an edgeedge with one F(10)Li2Fe2 trigonal pyramid. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(4) atom. In the third F site, F(3) is bonded to one Li(1), one Li(3), one Fe(3), and one Fe(5) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one F(10)Li2Fe2 trigonal pyramid,  a cornercorner with one F(8)Li2Fe2 trigonal pyramid, corners with three equivalent F(9)LiFe3 trigonal pyramids, and  an edgeedge with one F(8)Li2Fe2 trigonal pyramid. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(3), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(5) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one F(10)Li2Fe2 trigonal pyramid,  an edgeedge with one F(3)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(9)LiFe3 trigonal pyramid. In the ninth F site, F(9) is bonded to one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with three equivalent F(3)Li2Fe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and  an edgeedge with one F(8)Li2Fe2 trigonal pyramid. In the tenth F site, F(10) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share  a cornercorner with one F(3)Li2Fe2 trigonal pyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one F(8)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(4) atom.