LiFe7(OF3)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(1), one F(3), one F(4), one F(5), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Fe(7)OF5 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and  a faceface with one Fe(7)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-66°. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(3), one F(4), one F(5), one F(7), and one F(9) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(5)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(7)OF5 octahedra,  an edgeedge with one Fe(6)O3F3 octahedra, edges with two equivalent Li(1)F6 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one F(1), one F(2), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(7)OF5 octahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Fe(6)O3F3 octahedra, and  a faceface with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(9) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Fe(6)O3F3 octahedra,  an edgeedge with one Fe(7)OF5 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-68°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one F(2), one F(3), one F(6), and one F(9) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and  a faceface with one Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one F(1), one F(6), one F(7), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Fe(6)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, edges with two equivalent Fe(7)OF5 octahedra, and  a faceface with one Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(3), one F(2), one F(6), and one F(9) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Fe(7)OF5 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and  a faceface with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the seventh Fe site, Fe(7) is bonded to one O(3), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(6)O3F3 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids, corners with two equivalent F(5)LiFe3 trigonal pyramids, and edges with two equivalent F(9)Fe4 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(2), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(1)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids, and corners with two equivalent F(1)LiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(2), one Fe(5), and one Fe(7) atom to form FLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one F(5)LiFe3 trigonal pyramid, and  an edgeedge with one F(7)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(1), one Fe(1), one Fe(3), and one Fe(7) atom to form distorted FLiFe3 trigonal pyramids that share corners with two equivalent O(1)Fe4 trigonal pyramids, corners with two equivalent F(1)LiFe3 trigonal pyramids, corners with three equivalent F(7)LiFe3 trigonal pyramids,  an edgeedge with one F(9)Fe4 trigonal pyramid, and edges with two equivalent F(5)LiFe3 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Fe(1), one Fe(3), and one Fe(7) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(1)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one F(7)LiFe3 trigonal pyramid, and edges with two equivalent F(4)LiFe3 trigonal pyramids. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded to one Li(1), one Fe(1), one Fe(5), and one Fe(7) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(2)Fe4 trigonal pyramid,  a cornercorner with one F(9)Fe4 trigonal pyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid,  a cornercorner with one F(5)LiFe3 trigonal pyramid, corners with three equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid, and  an edgeedge with one F(5)LiFe3 trigonal pyramid. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(5), and one Fe(7) atom. In the ninth F site, F(9) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom to form FFe4 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent F(5)LiFe3 trigonal pyramids,  an edgeedge with one F(4)LiFe3 trigonal pyramid, and edges with two equivalent O(1)Fe4 trigonal pyramids.
LiFe7(OF3)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(1), one F(3), one F(4), one F(5), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Fe(7)OF5 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and  a faceface with one Fe(7)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-66°. The Li(1)-F(1) bond length is 2.25 Å. The Li(1)-F(3) bond length is 2.05 Å. The Li(1)-F(4) bond length is 2.06 Å. The Li(1)-F(5) bond length is 2.15 Å. The Li(1)-F(7) bond length is 2.37 Å. The Li(1)-F(8) bond length is 1.97 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(3), one F(4), one F(5), one F(7), and one F(9) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(5)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(7)OF5 octahedra,  an edgeedge with one Fe(6)O3F3 octahedra, edges with two equivalent Li(1)F6 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-F(3) bond length is 2.22 Å. The Fe(1)-F(4) bond length is 2.22 Å. The Fe(1)-F(5) bond length is 2.22 Å. The Fe(1)-F(7) bond length is 2.09 Å. The Fe(1)-F(9) bond length is 2.19 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one F(1), one F(2), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(7)OF5 octahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Fe(6)O3F3 octahedra, and  a faceface with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. The Fe(2)-O(2) bond length is 2.14 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-F(1) bond length is 2.17 Å. The Fe(2)-F(2) bond length is 2.12 Å. The Fe(2)-F(6) bond length is 2.10 Å. The Fe(2)-F(8) bond length is 2.25 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(9) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Fe(6)O3F3 octahedra,  an edgeedge with one Fe(7)OF5 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-68°. The Fe(3)-O(1) bond length is 2.02 Å. The Fe(3)-F(2) bond length is 2.08 Å. The Fe(3)-F(3) bond length is 2.27 Å. The Fe(3)-F(4) bond length is 2.19 Å. The Fe(3)-F(5) bond length is 2.13 Å. The Fe(3)-F(9) bond length is 2.18 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one F(2), one F(3), one F(6), and one F(9) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and  a faceface with one Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. The Fe(4)-O(1) bond length is 2.08 Å. The Fe(4)-O(2) bond length is 1.98 Å. The Fe(4)-F(2) bond length is 2.19 Å. The Fe(4)-F(3) bond length is 2.20 Å. The Fe(4)-F(6) bond length is 2.47 Å. The Fe(4)-F(9) bond length is 2.20 Å. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one F(1), one F(6), one F(7), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Fe(6)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, edges with two equivalent Fe(7)OF5 octahedra, and  a faceface with one Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Fe(5)-O(2) bond length is 2.07 Å. The Fe(5)-O(3) bond length is 2.16 Å. The Fe(5)-F(1) bond length is 2.15 Å. The Fe(5)-F(6) bond length is 2.11 Å. The Fe(5)-F(7) bond length is 2.14 Å. The Fe(5)-F(8) bond length is 2.27 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(3), one F(2), one F(6), and one F(9) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Fe(7)OF5 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and  a faceface with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. The Fe(6)-O(1) bond length is 2.16 Å. The Fe(6)-O(2) bond length is 2.06 Å. The Fe(6)-O(3) bond length is 2.04 Å. The Fe(6)-F(2) bond length is 2.55 Å. The Fe(6)-F(6) bond length is 2.25 Å. The Fe(6)-F(9) bond length is 2.19 Å. In the seventh Fe site, Fe(7) is bonded to one O(3), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Fe(6)O3F3 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, corners with three equivalent Fe(1)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-65°. The Fe(7)-O(3) bond length is 1.97 Å. The Fe(7)-F(1) bond length is 2.20 Å. The Fe(7)-F(4) bond length is 2.21 Å. The Fe(7)-F(5) bond length is 2.23 Å. The Fe(7)-F(7) bond length is 2.23 Å. The Fe(7)-F(8) bond length is 2.11 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids, corners with two equivalent F(5)LiFe3 trigonal pyramids, and edges with two equivalent F(9)Fe4 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(2), one Fe(4), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(1)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids, and corners with two equivalent F(1)LiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(2), one Fe(5), and one Fe(7) atom to form FLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one F(5)LiFe3 trigonal pyramid, and  an edgeedge with one F(7)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded to one Li(1), one Fe(1), one Fe(3), and one Fe(7) atom to form distorted FLiFe3 trigonal pyramids that share corners with two equivalent O(1)Fe4 trigonal pyramids, corners with two equivalent F(1)LiFe3 trigonal pyramids, corners with three equivalent F(7)LiFe3 trigonal pyramids,  an edgeedge with one F(9)Fe4 trigonal pyramid, and edges with two equivalent F(5)LiFe3 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Fe(1), one Fe(3), and one Fe(7) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(1)Fe4 trigonal pyramids, corners with two equivalent F(9)Fe4 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid,  an edgeedge with one F(7)LiFe3 trigonal pyramid, and edges with two equivalent F(4)LiFe3 trigonal pyramids. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(4), one Fe(5), and one Fe(6) atom. In the seventh F site, F(7) is bonded to one Li(1), one Fe(1), one Fe(5), and one Fe(7) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(2)Fe4 trigonal pyramid,  a cornercorner with one F(9)Fe4 trigonal pyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid,  a cornercorner with one F(5)LiFe3 trigonal pyramid, corners with three equivalent F(4)LiFe3 trigonal pyramids,  an edgeedge with one F(1)LiFe3 trigonal pyramid, and  an edgeedge with one F(5)LiFe3 trigonal pyramid. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(5), and one Fe(7) atom. In the ninth F site, F(9) is bonded to one Fe(1), one Fe(3), one Fe(4), and one Fe(6) atom to form FFe4 trigonal pyramids that share  a cornercorner with one F(7)LiFe3 trigonal pyramid, corners with two equivalent O(2)Fe4 trigonal pyramids, corners with two equivalent F(5)LiFe3 trigonal pyramids,  an edgeedge with one F(4)LiFe3 trigonal pyramid, and edges with two equivalent O(1)Fe4 trigonal pyramids.