LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra,  a faceface with one Fe(6)O2F4 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal pyramidal geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), 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(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) 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 seventh F site, F(7) is bonded in a distorted 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 distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom.
LiFe6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form LiOF5 octahedra that share  a cornercorner with one Fe(6)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O3F3 octahedra,  a faceface with one Fe(6)O2F4 octahedra, and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Li(1)-O(3) bond length is 1.92 Å. The Li(1)-F(2) bond length is 1.90 Å. The Li(1)-F(3) bond length is 2.02 Å. The Li(1)-F(4) bond length is 2.16 Å. The Li(1)-F(6) bond length is 2.09 Å. The Li(1)-F(7) bond length is 2.06 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. The Fe(1)-O(2) bond length is 1.97 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-F(1) bond length is 2.23 Å. The Fe(1)-F(5) bond length is 2.04 Å. The Fe(1)-F(6) bond length is 2.15 Å. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Fe(2)-O(2) bond length is 2.01 Å. The Fe(2)-F(1) bond length is 2.11 Å. The Fe(2)-F(4) bond length is 2.23 Å. The Fe(2)-F(5) bond length is 2.16 Å. The Fe(2)-F(7) bond length is 2.20 Å. The Fe(2)-F(8) bond length is 2.16 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. The Fe(3)-O(1) bond length is 1.96 Å. The Fe(3)-F(2) bond length is 2.17 Å. The Fe(3)-F(3) bond length is 2.18 Å. The Fe(3)-F(5) bond length is 2.10 Å. The Fe(3)-F(6) bond length is 2.19 Å. The Fe(3)-F(7) bond length is 2.21 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one F(2), one F(4), and one F(7) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. The Fe(4)-O(1) bond length is 1.95 Å. The Fe(4)-O(3) bond length is 1.95 Å. The Fe(4)-O(4) bond length is 1.94 Å. The Fe(4)-F(2) bond length is 2.23 Å. The Fe(4)-F(4) bond length is 2.08 Å. The Fe(4)-F(7) bond length is 2.21 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. The Fe(5)-O(1) bond length is 1.90 Å. The Fe(5)-O(2) bond length is 1.89 Å. The Fe(5)-F(1) bond length is 2.13 Å. The Fe(5)-F(2) bond length is 2.28 Å. The Fe(5)-F(3) bond length is 2.07 Å. The Fe(5)-F(8) bond length is 2.00 Å. In the sixth Fe site, Fe(6) is bonded to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(2)OF5 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. The Fe(6)-O(3) bond length is 2.10 Å. The Fe(6)-O(4) bond length is 1.99 Å. The Fe(6)-F(3) bond length is 2.34 Å. The Fe(6)-F(4) bond length is 2.24 Å. The Fe(6)-F(6) bond length is 2.16 Å. The Fe(6)-F(8) bond length is 2.12 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal pyramidal geometry to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), 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(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) 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 seventh F site, F(7) is bonded in a distorted 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 distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom.