Li8NiO5F crystallizes in the hexagonal P6_3 space group. There are four 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 Ni(1)O4 tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, corners with six equivalent Li(1)O3F tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, edges with three equivalent Li(2)O3F tetrahedra, and  an edgeedge with one Li(4)O3F trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, corners with six equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Ni(1)O4 tetrahedra, and edges with three equivalent Li(1)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with six equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, and edges with three equivalent Li(1)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to three equivalent O(1) and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, corners with six equivalent Li(2)O3F tetrahedra, and edges with three equivalent Li(1)O3F tetrahedra. Ni(1) is bonded to one O(3) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, and edges with three equivalent Li(2)O3F tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Ni(1) atom to form OLi4Ni trigonal bipyramids that share  a cornercorner with one O(3)Li6Ni pentagonal bipyramid, corners with six equivalent O(1)Li4Ni trigonal bipyramids, and  an edgeedge with one O(3)Li6Ni pentagonal bipyramid. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third O site, O(3) is bonded to three equivalent Li(1), three equivalent Li(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. F(1) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(1), and three equivalent Li(2) atoms.
Li8NiO5F crystallizes in the hexagonal P6_3 space group. There are four 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 Ni(1)O4 tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, corners with six equivalent Li(1)O3F tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, edges with three equivalent Li(2)O3F tetrahedra, and  an edgeedge with one Li(4)O3F trigonal pyramid. The Li(1)-O(1) bond length is 1.91 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-F(1) bond length is 2.15 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, corners with six equivalent Li(2)O3F tetrahedra, corners with two equivalent Li(4)O3F trigonal pyramids,  an edgeedge with one Ni(1)O4 tetrahedra, and edges with three equivalent Li(1)O3F tetrahedra. The Li(2)-O(1) bond length is 1.90 Å. The Li(2)-O(2) bond length is 1.94 Å. The Li(2)-O(3) bond length is 2.12 Å. The Li(2)-F(1) bond length is 2.06 Å. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with six equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, and edges with three equivalent Li(1)O3F tetrahedra. The Li(3)-O(2) bond length is 2.19 Å. All Li(3)-O(1) bond lengths are 1.91 Å. In the fourth Li site, Li(4) is bonded to three equivalent O(1) and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, corners with six equivalent Li(2)O3F tetrahedra, and edges with three equivalent Li(1)O3F tetrahedra. All Li(4)-O(1) bond lengths are 1.88 Å. The Li(4)-F(1) bond length is 2.37 Å. Ni(1) is bonded to one O(3) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(4)O3F trigonal pyramids, and edges with three equivalent Li(2)O3F tetrahedra. The Ni(1)-O(3) bond length is 1.98 Å. All Ni(1)-O(1) bond lengths are 1.82 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and one Ni(1) atom to form OLi4Ni trigonal bipyramids that share  a cornercorner with one O(3)Li6Ni pentagonal bipyramid, corners with six equivalent O(1)Li4Ni trigonal bipyramids, and  an edgeedge with one O(3)Li6Ni pentagonal bipyramid. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third O site, O(3) is bonded to three equivalent Li(1), three equivalent Li(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. F(1) is bonded in a 7-coordinate geometry to one Li(4), three equivalent Li(1), and three equivalent Li(2) atoms.