Li8CoO5F 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 three equivalent Li(6)O3F tetrahedra, corners with three equivalent 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. 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 three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  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 three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  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 in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) 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 three equivalent Li(1)O3F tetrahedra, corners with three equivalent 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. 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 distorted LiO3F tetrahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)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. 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 corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  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. Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. 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 Co(1) atom. In the second O site, O(2) 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 Co(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(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 Co(1) atom. In the fifth O site, O(5) is bonded in a distorted pentagonal pyramidal geometry to one Li(2), one Li(3), one Li(5), one Li(7), one Li(8), and one Co(1) atom. F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one Li(7), and one Li(8) atom.
Li8CoO5F 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 three equivalent Li(6)O3F tetrahedra, corners with three equivalent 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 Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.90 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 three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  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 2.18 Å. The Li(2)-O(4) bond length is 1.91 Å. The Li(2)-O(5) bond length is 1.95 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 three equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  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 1.98 Å. The Li(3)-O(3) bond length is 2.06 Å. The Li(3)-O(4) bond length is 1.94 Å. The Li(3)-O(5) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. The Li(4)-O(1) bond length is 2.47 Å. The Li(4)-O(2) bond length is 2.18 Å. The Li(4)-O(3) bond length is 2.08 Å. The Li(4)-O(4) bond length is 2.00 Å. The Li(4)-F(1) bond length is 2.10 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Li(5)-O(1) bond length is 2.05 Å. The Li(5)-O(3) bond length is 1.98 Å. The Li(5)-O(4) bond length is 2.38 Å. The Li(5)-O(5) bond length is 2.04 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 three equivalent Li(1)O3F tetrahedra, corners with three equivalent 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 Li(6)-O(2) bond length is 1.95 Å. The Li(6)-O(3) bond length is 1.94 Å. The Li(6)-O(4) bond length is 2.10 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 distorted LiO3F tetrahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(6)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 Li(7)-O(2) bond length is 1.93 Å. The Li(7)-O(3) bond length is 1.90 Å. The Li(7)-O(5) bond length is 2.05 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 corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  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 1.91 Å. The Li(8)-O(4) bond length is 1.88 Å. The Li(8)-O(5) bond length is 1.99 Å. The Li(8)-F(1) bond length is 1.91 Å. Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Co(1)-O(1) bond length is 2.01 Å. The Co(1)-O(2) bond length is 1.88 Å. The Co(1)-O(3) bond length is 2.36 Å. The Co(1)-O(4) bond length is 2.10 Å. The Co(1)-O(5) bond length is 1.89 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 Co(1) atom. In the second O site, O(2) 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 Co(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), and one Co(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 Co(1) atom. In the fifth O site, O(5) is bonded in a distorted pentagonal pyramidal geometry to one Li(2), one Li(3), one Li(5), one Li(7), one Li(8), and one Co(1) atom. F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one Li(7), and one Li(8) atom.