LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.
LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with four equivalent Fe(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-F(1) bond length is 2.07 Å. The Li(1)-F(2) bond length is 2.10 Å. The Li(1)-F(3) bond length is 2.09 Å. The Li(1)-F(4) bond length is 2.15 Å. The Li(1)-F(5) bond length is 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(2)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. The Fe(1)-O(1) bond length is 1.86 Å. The Fe(1)-F(1) bond length is 2.02 Å. The Fe(1)-F(2) bond length is 2.03 Å. The Fe(1)-F(3) bond length is 2.08 Å. The Fe(1)-F(4) bond length is 2.01 Å. The Fe(1)-F(5) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Fe(1)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-54°. The Fe(2)-O(1) bond length is 1.86 Å. The Fe(2)-F(1) bond length is 2.02 Å. The Fe(2)-F(2) bond length is 2.02 Å. The Fe(2)-F(3) bond length is 2.01 Å. The Fe(2)-F(4) bond length is 2.10 Å. The Fe(2)-F(5) bond length is 2.02 Å. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom.