Li8FeO5F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), 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(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), 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(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(1)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, edges with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. 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(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra, edges with two equivalent Li(4)O4F square pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), and one Fe(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), 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 bipyramidal geometry to one Li(1), 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 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(8), 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(7), one Li(8), and one Fe(1) atom. F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), and one Li(8) atom.
Li8FeO5F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-F(1) bond length is 1.93 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), 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(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. The Li(2)-O(1) bond length is 1.95 Å. The Li(2)-O(2) bond length is 2.16 Å. The Li(2)-O(4) bond length is 1.92 Å. The Li(2)-O(5) bond length is 1.92 Å. In the third Li site, Li(3) is bonded to one O(1), 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(4)O4F square pyramids, corners with three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. The Li(3)-O(1) bond length is 1.99 Å. The Li(3)-O(3) bond length is 2.09 Å. The Li(3)-O(4) bond length is 1.95 Å. The Li(3)-O(5) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(1)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, edges with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra,  an edgeedge with one Li(7)O3F tetrahedra, and  an edgeedge with one Li(8)O3F tetrahedra. The Li(4)-O(1) bond length is 2.35 Å. The Li(4)-O(2) bond length is 2.07 Å. The Li(4)-O(3) bond length is 2.22 Å. The Li(4)-O(4) bond length is 2.04 Å. The Li(4)-F(1) bond length is 2.30 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom. The Li(5)-O(1) bond length is 2.14 Å. The Li(5)-O(2) bond length is 2.58 Å. The Li(5)-O(3) bond length is 2.14 Å. The Li(5)-O(4) bond length is 2.36 Å. The Li(5)-O(5) bond length is 1.99 Å. The Li(5)-F(1) bond length is 2.54 Å. In the sixth Li site, Li(6) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(4)O4F square pyramids, corners with three equivalent Fe(1)O5 square pyramids, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(7)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(6)-O(2) bond length is 1.90 Å. The Li(6)-O(3) bond length is 1.94 Å. The Li(6)-O(4) bond length is 2.15 Å. The Li(6)-F(1) bond length is 1.96 Å. In the seventh Li site, Li(7) is bonded to one O(2), one O(3), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(7)-O(2) bond length is 1.90 Å. The Li(7)-O(3) bond length is 1.94 Å. The Li(7)-O(5) bond length is 2.01 Å. The Li(7)-F(1) bond length is 1.91 Å. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Li(4)O4F square pyramid,  a cornercorner with one Fe(1)O5 square pyramid, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4F square pyramid,  an edgeedge with one Fe(1)O5 square pyramid,  an edgeedge with one Li(1)O3F tetrahedra,  an edgeedge with one Li(6)O3F tetrahedra, and  an edgeedge with one Li(7)O3F tetrahedra. The Li(8)-O(1) bond length is 1.94 Å. The Li(8)-O(4) bond length is 1.88 Å. The Li(8)-O(5) bond length is 1.96 Å. The Li(8)-F(1) bond length is 1.93 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(7)O3F tetrahedra,  a cornercorner with one Li(8)O3F tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra, edges with two equivalent Li(4)O4F square pyramids,  an edgeedge with one Li(7)O3F tetrahedra,  an edgeedge with one Li(8)O3F tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.98 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.06 Å. The Fe(1)-O(5) bond length is 2.02 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), and one Fe(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), 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 bipyramidal geometry to one Li(1), 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 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(8), 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(7), one Li(8), and one Fe(1) atom. F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), and one Li(8) atom.