LiFe2O2F3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(3), one F(4), and one F(6) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 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 11-69°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one F(2), one F(5), and one F(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, corners with two equivalent Li(1)OF3 trigonal pyramids, edges with two equivalent Fe(4)O3F3 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-56°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(2), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(1), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid, edges with two equivalent Fe(1)O3F3 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 36-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom.
LiFe2O2F3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one F(3), one F(4), and one F(6) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(4)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 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 11-69°. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-F(3) bond length is 1.86 Å. The Li(1)-F(4) bond length is 1.82 Å. The Li(1)-F(6) bond length is 2.17 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one F(2), one F(5), and one F(6) atom. The Li(2)-O(4) bond length is 2.15 Å. The Li(2)-F(2) bond length is 1.85 Å. The Li(2)-F(5) bond length is 1.86 Å. The Li(2)-F(6) bond length is 1.99 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, corners with two equivalent Li(1)OF3 trigonal pyramids, edges with two equivalent Fe(4)O3F3 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-56°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-F(3) bond length is 2.05 Å. The Fe(1)-F(4) bond length is 2.10 Å. The Fe(1)-F(6) bond length is 2.13 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. The Fe(2)-O(1) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 1.99 Å. The Fe(2)-O(4) bond length is 1.97 Å. The Fe(2)-F(1) bond length is 2.01 Å. The Fe(2)-F(2) bond length is 2.07 Å. The Fe(2)-F(5) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(2), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. The Fe(3)-O(1) bond length is 1.96 Å. The Fe(3)-O(3) bond length is 1.95 Å. The Fe(3)-O(4) bond length is 2.03 Å. The Fe(3)-F(2) bond length is 2.10 Å. The Fe(3)-F(5) bond length is 2.04 Å. The Fe(3)-F(6) bond length is 2.12 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(1), one F(3), and one F(4) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid, edges with two equivalent Fe(1)O3F3 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 36-56°. The Fe(4)-O(2) bond length is 1.97 Å. The Fe(4)-O(3) bond length is 2.00 Å. The Fe(4)-O(4) bond length is 1.99 Å. The Fe(4)-F(1) bond length is 2.00 Å. The Fe(4)-F(3) bond length is 2.18 Å. The Fe(4)-F(4) bond length is 2.06 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom.