LiFe3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 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 distorted 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 distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms.
LiFe3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Both Li(1)-F(1) bond lengths are 2.02 Å. Both Li(1)-F(2) bond lengths are 2.01 Å. Both Li(1)-F(3) bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-F(1) bond lengths are 2.03 Å. Both Fe(1)-F(2) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. Both Fe(2)-O(1) bond lengths are 1.96 Å. The Fe(2)-F(1) bond length is 2.00 Å. The Fe(2)-F(2) bond length is 2.04 Å. There is one shorter (2.03 Å) and one longer (2.08 Å) Fe(2)-F(3) bond length. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 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 distorted 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 distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms.