Li6Fe2O5F2 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(5), and one F(2) atom to form distorted LiO4F square pyramids that share corners with three equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(5)O4F square pyramid,  a cornercorner with one Li(6)O4F square pyramid, corners with two equivalent Li(2)O4F square pyramids,  an edgeedge with one Fe(2)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and edges with two equivalent Li(5)O4F square pyramids. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(2), and one F(2) atom to form LiO4F square pyramids that share  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(5)O4F square pyramid, corners with two equivalent Li(1)O4F square pyramids, corners with four equivalent Li(6)O4F square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Li(2)O4F square pyramid,  an edgeedge with one Li(6)O4F square pyramid, and edges with two equivalent Li(3)O3F2 square pyramids. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(3), one F(1), and one F(2) atom to form distorted LiO3F2 square pyramids that share corners with three equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(5)O4F square pyramid,  a cornercorner with one Li(6)O4F square pyramid,  an edgeedge with one Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Li(3)O3F2 square pyramid, edges with two equivalent Li(2)O4F square pyramids, and edges with two equivalent Li(6)O4F square pyramids. The corner-sharing octahedral tilt angles range from 7-13°. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(5), two equivalent O(1), one F(1), and one F(2) atom. In the fifth Li site, Li(5) is bonded to one O(4), one O(5), two equivalent O(1), and one F(1) atom to form LiO4F square pyramids that share  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid, corners with two equivalent Li(6)O4F square pyramids,  an edgeedge with one Fe(2)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Li(5)O4F square pyramid, and edges with two equivalent Li(1)O4F square pyramids. In the sixth Li site, Li(6) is bonded to one O(3), one O(4), two equivalent O(2), and one F(1) atom to form LiO4F square pyramids that share  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(1)O4F square pyramid, corners with two equivalent Li(5)O4F square pyramids, corners with four equivalent Li(2)O4F square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Li(2)O4F square pyramid,  an edgeedge with one Li(6)O4F square pyramid, and edges with two equivalent Li(3)O3F2 square pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(5), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with three equivalent Fe(2)O4F2 octahedra, corners with three equivalent Li(1)O4F square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Li(3)O3F2 square pyramid,  an edgeedge with one Li(2)O4F square pyramid,  an edgeedge with one Li(6)O4F square pyramid, edges with two equivalent Li(1)O4F square pyramids, and edges with three equivalent Li(5)O4F square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with three equivalent Li(3)O3F2 square pyramids,  an edgeedge with one Fe(2)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid,  an edgeedge with one Li(5)O4F square pyramid, edges with two equivalent Li(3)O3F2 square pyramids, edges with three equivalent Li(2)O4F square pyramids, and edges with three equivalent Li(6)O4F square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(5), and one Fe(1) atom to form OLi5Fe octahedra that share corners with three equivalent F(1)Li4Fe2 octahedra,  an edgeedge with one F(1)Li4Fe2 octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li4Fe2 octahedra, and edges with four equivalent O(5)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(6), and one Fe(2) atom to form OLi5Fe octahedra that share corners with three equivalent O(4)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(2)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the third O site, O(3) is bonded to one Li(2), one Li(6), two equivalent Li(3), and two equivalent Fe(2) atoms to form OLi4Fe2 octahedra that share corners with three equivalent F(1)Li4Fe2 octahedra, corners with three equivalent F(2)Li4Fe2 octahedra,  an edgeedge with one F(1)Li4Fe2 octahedra,  an edgeedge with one F(2)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-24°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share corners with three equivalent O(5)Li4Fe2 octahedra, corners with three equivalent O(2)Li5Fe octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(2)Li5Fe octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, and edges with two equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with three equivalent O(4)Li4Fe2 octahedra, corners with three equivalent F(2)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one F(2)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-23°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Fe(1), and one Fe(2) atom to form FLi4Fe2 octahedra that share corners with three equivalent O(3)Li4Fe2 octahedra, corners with three equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(1)Li5Fe octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with two equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form distorted FLi4Fe2 octahedra that share corners with three equivalent O(3)Li4Fe2 octahedra, corners with three equivalent O(5)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with two equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-24°.
Li6Fe2O5F2 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(5), and one F(2) atom to form distorted LiO4F square pyramids that share corners with three equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(5)O4F square pyramid,  a cornercorner with one Li(6)O4F square pyramid, corners with two equivalent Li(2)O4F square pyramids,  an edgeedge with one Fe(2)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and edges with two equivalent Li(5)O4F square pyramids. The corner-sharing octahedral tilt angles range from 5-12°. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.25 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Li(1)-O(5) bond length. The Li(1)-F(2) bond length is 2.15 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(2), and one F(2) atom to form LiO4F square pyramids that share  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(5)O4F square pyramid, corners with two equivalent Li(1)O4F square pyramids, corners with four equivalent Li(6)O4F square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Li(2)O4F square pyramid,  an edgeedge with one Li(6)O4F square pyramid, and edges with two equivalent Li(3)O3F2 square pyramids. The Li(2)-O(3) bond length is 2.06 Å. The Li(2)-O(4) bond length is 2.21 Å. There is one shorter (1.99 Å) and one longer (2.03 Å) Li(2)-O(2) bond length. The Li(2)-F(2) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(3), one F(1), and one F(2) atom to form distorted LiO3F2 square pyramids that share corners with three equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(5)O4F square pyramid,  a cornercorner with one Li(6)O4F square pyramid,  an edgeedge with one Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Li(3)O3F2 square pyramid, edges with two equivalent Li(2)O4F square pyramids, and edges with two equivalent Li(6)O4F square pyramids. The corner-sharing octahedral tilt angles range from 7-13°. The Li(3)-O(2) bond length is 1.93 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Li(3)-O(3) bond length. The Li(3)-F(1) bond length is 2.39 Å. The Li(3)-F(2) bond length is 2.22 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(5), two equivalent O(1), one F(1), and one F(2) atom. The Li(4)-O(5) bond length is 2.03 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Li(4)-O(1) bond length. The Li(4)-F(1) bond length is 2.18 Å. The Li(4)-F(2) bond length is 2.53 Å. In the fifth Li site, Li(5) is bonded to one O(4), one O(5), two equivalent O(1), and one F(1) atom to form LiO4F square pyramids that share  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid, corners with two equivalent Li(6)O4F square pyramids,  an edgeedge with one Fe(2)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Li(5)O4F square pyramid, and edges with two equivalent Li(1)O4F square pyramids. The Li(5)-O(4) bond length is 2.21 Å. The Li(5)-O(5) bond length is 2.17 Å. There is one shorter (1.96 Å) and one longer (2.03 Å) Li(5)-O(1) bond length. The Li(5)-F(1) bond length is 2.03 Å. In the sixth Li site, Li(6) is bonded to one O(3), one O(4), two equivalent O(2), and one F(1) atom to form LiO4F square pyramids that share  a cornercorner with one Li(3)O3F2 square pyramid,  a cornercorner with one Li(1)O4F square pyramid, corners with two equivalent Li(5)O4F square pyramids, corners with four equivalent Li(2)O4F square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Li(2)O4F square pyramid,  an edgeedge with one Li(6)O4F square pyramid, and edges with two equivalent Li(3)O3F2 square pyramids. The Li(6)-O(3) bond length is 2.07 Å. The Li(6)-O(4) bond length is 2.21 Å. There is one shorter (2.00 Å) and one longer (2.03 Å) Li(6)-O(2) bond length. The Li(6)-F(1) bond length is 2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(5), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with three equivalent Fe(2)O4F2 octahedra, corners with three equivalent Li(1)O4F square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Li(3)O3F2 square pyramid,  an edgeedge with one Li(2)O4F square pyramid,  an edgeedge with one Li(6)O4F square pyramid, edges with two equivalent Li(1)O4F square pyramids, and edges with three equivalent Li(5)O4F square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. The Fe(1)-O(1) bond length is 1.90 Å. The Fe(1)-O(4) bond length is 1.98 Å. There is one shorter (1.98 Å) and one longer (2.05 Å) Fe(1)-O(5) bond length. The Fe(1)-F(1) bond length is 2.34 Å. The Fe(1)-F(2) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(3), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(1)O4F2 octahedra, corners with three equivalent Li(3)O3F2 square pyramids,  an edgeedge with one Fe(2)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid,  an edgeedge with one Li(5)O4F square pyramid, edges with two equivalent Li(3)O3F2 square pyramids, edges with three equivalent Li(2)O4F square pyramids, and edges with three equivalent Li(6)O4F square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. The Fe(2)-O(2) bond length is 1.92 Å. The Fe(2)-O(4) bond length is 1.99 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Fe(2)-O(3) bond length. The Fe(2)-F(1) bond length is 2.26 Å. The Fe(2)-F(2) bond length is 2.23 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(4), two equivalent Li(5), and one Fe(1) atom to form OLi5Fe octahedra that share corners with three equivalent F(1)Li4Fe2 octahedra,  an edgeedge with one F(1)Li4Fe2 octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li4Fe2 octahedra, and edges with four equivalent O(5)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), two equivalent Li(6), and one Fe(2) atom to form OLi5Fe octahedra that share corners with three equivalent O(4)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(2)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the third O site, O(3) is bonded to one Li(2), one Li(6), two equivalent Li(3), and two equivalent Fe(2) atoms to form OLi4Fe2 octahedra that share corners with three equivalent F(1)Li4Fe2 octahedra, corners with three equivalent F(2)Li4Fe2 octahedra,  an edgeedge with one F(1)Li4Fe2 octahedra,  an edgeedge with one F(2)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-24°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share corners with three equivalent O(5)Li4Fe2 octahedra, corners with three equivalent O(2)Li5Fe octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(2)Li5Fe octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, and edges with two equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with three equivalent O(4)Li4Fe2 octahedra, corners with three equivalent F(2)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one F(2)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-23°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Fe(1), and one Fe(2) atom to form FLi4Fe2 octahedra that share corners with three equivalent O(3)Li4Fe2 octahedra, corners with three equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(1)Li5Fe octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with two equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form distorted FLi4Fe2 octahedra that share corners with three equivalent O(3)Li4Fe2 octahedra, corners with three equivalent O(5)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra, edges with two equivalent O(4)Li4Fe2 octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with two equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-24°.