LiNi6O6F is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form NiO5F octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with five equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)O2F4 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ni site, Ni(3) is bonded to one O(2) and five equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O5F octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(2), and four equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(3)Ni6 octahedra, corners with five equivalent O(1)LiNi5 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent F(1)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ni(1), one Ni(3), and four equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(3)Ni6 octahedra,  a cornercorner with one F(1)Li4Ni2 octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent O(3)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Ni(2) and five equivalent Ni(3) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one O(2)Ni6 octahedra, corners with four equivalent O(3)Ni6 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with eight equivalent O(3)Ni6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Li(1) and two equivalent Ni(1) atoms to form FLi4Ni2 octahedra that share corners with two equivalent O(2)Ni6 octahedra, corners with four equivalent F(1)Li4Ni2 octahedra, edges with four equivalent F(1)Li4Ni2 octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedra are not tilted.
LiNi6O6F is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(1) bond lengths are 2.13 Å. All Li(1)-F(1) bond lengths are 2.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form NiO5F octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with five equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)O2F4 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Ni(1)-O(2) bond length is 2.09 Å. All Ni(1)-O(1) bond lengths are 2.10 Å. The Ni(1)-F(1) bond length is 2.17 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O2F4 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ni(2)-O(1) bond length is 2.12 Å. The Ni(2)-O(3) bond length is 2.12 Å. All Ni(2)-O(2) bond lengths are 2.10 Å. In the third Ni site, Ni(3) is bonded to one O(2) and five equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O5F octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(3)O6 octahedra. The corner-sharing octahedra are not tilted. The Ni(3)-O(2) bond length is 2.11 Å. There are four shorter (2.10 Å) and one longer (2.11 Å) Ni(3)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(2), and four equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one O(3)Ni6 octahedra, corners with five equivalent O(1)LiNi5 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent F(1)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ni(1), one Ni(3), and four equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(3)Ni6 octahedra,  a cornercorner with one F(1)Li4Ni2 octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent O(3)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Ni(2) and five equivalent Ni(3) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one O(2)Ni6 octahedra, corners with four equivalent O(3)Ni6 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with eight equivalent O(3)Ni6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Li(1) and two equivalent Ni(1) atoms to form FLi4Ni2 octahedra that share corners with two equivalent O(2)Ni6 octahedra, corners with four equivalent F(1)Li4Ni2 octahedra, edges with four equivalent F(1)Li4Ni2 octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedra are not tilted.