LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/nmm 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 Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four 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 0-3°. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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,  a cornercorner with one Ni(2)O6 octahedra, corners with four 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 one O(1) and five equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four 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 one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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,  a cornercorner with one F(2)Li6 octahedra, corners with four 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 0-3°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
LiNiOF is alpha Po-derived structured and crystallizes in the tetragonal P4/nmm 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 Li(2)F6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with four 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 0-3°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-F(2) bond length is 2.06 Å. All Li(1)-F(1) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to one F(1) and five equivalent F(2) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)OF5 octahedra, and edges with eight equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Li(2)-F(1) bond length is 2.01 Å. There is one shorter (2.02 Å) and four longer (2.09 Å) Li(2)-F(2) bond lengths. 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,  a cornercorner with one Ni(2)O6 octahedra, corners with four 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 2.16 Å. In the second Ni site, Ni(2) is bonded to one O(1) and five equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with four equivalent Ni(1)O5F octahedra, and edges with eight equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ni(2)-O(1) bond length is 2.11 Å. There are four shorter (2.09 Å) and one longer (2.13 Å) Ni(2)-O(2) bond length. 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 O(2)Ni6 octahedra,  a cornercorner with one F(2)Li6 octahedra, corners with four 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 one Ni(1) and five equivalent Ni(2) atoms to form ONi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent O(2)Ni6 octahedra, edges with four equivalent O(1)LiNi5 octahedra, and edges with eight equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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,  a cornercorner with one F(2)Li6 octahedra, corners with four 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 0-3°. In the second F site, F(2) is bonded to one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li5Ni octahedra, corners with four equivalent F(2)Li6 octahedra, edges with four equivalent F(1)Li5Ni octahedra, and edges with eight equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.