Li8Ni(O2F)2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form distorted LiO2F2 trigonal pyramids that share corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Li(3)O3F tetrahedra, corners with three equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent F(1) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi5Ni pentagonal pyramids. F(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Li(4) atoms.
Li8Ni(O2F)2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form distorted LiO2F2 trigonal pyramids that share corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.91 Å. There is one shorter (1.98 Å) and one longer (2.05 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Li(3)O3F tetrahedra, corners with three equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. The Li(2)-O(2) bond length is 1.89 Å. There is one shorter (1.89 Å) and one longer (1.99 Å) Li(2)-O(1) bond length. The Li(2)-F(1) bond length is 1.92 Å. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Li(2)O3F tetrahedra,  an edgeedge with one Li(3)O3F tetrahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. The Li(3)-O(1) bond length is 1.93 Å. There is one shorter (1.95 Å) and one longer (2.05 Å) Li(3)-O(2) bond length. The Li(3)-F(1) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent F(1) atoms. The Li(4)-O(1) bond length is 1.93 Å. The Li(4)-O(2) bond length is 1.96 Å. There is one shorter (2.12 Å) and one longer (2.20 Å) Li(4)-F(1) bond length. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Ni(1)-O(1) bond lengths are 1.95 Å. Both Ni(1)-O(2) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi5Ni pentagonal pyramids. F(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Li(4) atoms.