Li7FeO5F crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(2)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted pentagonal pyramidal geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(7) atom.
Li7FeO5F crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The Li(1)-O(1) bond length is 1.90 Å. The Li(1)-O(2) bond length is 2.20 Å. The Li(1)-O(4) bond length is 1.97 Å. The Li(1)-F(1) bond length is 1.92 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form distorted LiO3F tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The Li(2)-O(1) bond length is 1.92 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(5) bond length is 1.96 Å. The Li(2)-F(1) bond length is 1.85 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one F(1) atom. The Li(3)-O(2) bond length is 1.91 Å. The Li(3)-O(3) bond length is 1.90 Å. The Li(3)-O(5) bond length is 2.05 Å. The Li(3)-F(1) bond length is 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The Li(4)-O(1) bond length is 1.95 Å. The Li(4)-O(3) bond length is 2.10 Å. The Li(4)-O(4) bond length is 1.94 Å. The Li(4)-F(1) bond length is 1.96 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. The Li(5)-O(1) bond length is 2.09 Å. The Li(5)-O(2) bond length is 1.92 Å. The Li(5)-O(3) bond length is 1.98 Å. The Li(5)-O(5) bond length is 1.95 Å. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(1)O3F trigonal pyramid, and  an edgeedge with one Li(4)O3F trigonal pyramid. The Li(6)-O(2) bond length is 1.97 Å. The Li(6)-O(3) bond length is 1.95 Å. The Li(6)-O(4) bond length is 2.00 Å. The Li(6)-O(5) bond length is 2.01 Å. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. The Li(7)-O(2) bond length is 2.31 Å. The Li(7)-O(3) bond length is 1.99 Å. The Li(7)-O(4) bond length is 2.21 Å. The Li(7)-O(5) bond length is 1.98 Å. The Li(7)-F(1) bond length is 2.39 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(2)O3F tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with three equivalent Li(1)O3F trigonal pyramids, corners with three equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.89 Å. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 1.94 Å. The Fe(1)-O(5) bond length is 1.91 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted pentagonal pyramidal geometry to one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(7), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(6), one Li(7), and one Fe(1) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(7) atom.