LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. There are two 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 Li(2)F6 octahedra, corners with five equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 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 two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedra are not tilted. There are two 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 F(2)Li6 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)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form ONi6 octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(2)Ni6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)LiNi5 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedra are not tilted.
LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form LiOF5 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with five equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-F(2) bond length is 2.09 Å. All Li(1)-F(1) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. Both Li(2)-F(1) bond lengths are 2.03 Å. All Li(2)-F(2) bond lengths are 2.09 Å. There are two 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 Li(2)F6 octahedra, corners with five equivalent Ni(1)O5F octahedra, edges with four equivalent Li(1)OF5 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 2.10 Å. All Ni(1)-O(1) bond lengths are 2.09 Å. The Ni(1)-F(1) bond length is 2.19 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedra are not tilted. Both Ni(2)-O(1) bond lengths are 2.14 Å. All Ni(2)-O(2) bond lengths are 2.09 Å. There are two 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 F(2)Li6 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)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form ONi6 octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), four equivalent Li(1), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(2)Ni6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with four equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(1)LiNi5 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(2)Li6 octahedra, and edges with eight equivalent F(1)Li5Ni octahedra. The corner-sharing octahedra are not tilted.