Li4NiOF4 is alpha Po-derived structured and crystallizes in the tetragonal I4/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 Li(2)F6 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)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. 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)O4F2 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°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with four equivalent Ni(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, and edges with eight equivalent F(1)Li5Ni 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 F(2)Li6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)Li2Ni4 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 one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 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°.
Li4NiOF4 is alpha Po-derived structured and crystallizes in the tetragonal I4/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 Li(2)F6 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)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-F(2) bond length is 2.08 Å. All Li(1)-F(1) bond lengths are 2.06 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)O4F2 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 2.02 Å. There is one shorter (2.03 Å) and four longer (2.06 Å) Li(2)-F(2) bond lengths. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with four equivalent Ni(1)O4F2 octahedra, and edges with eight equivalent Li(1)OF5 octahedra. The corner-sharing octahedra are not tilted. All Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-F(1) bond lengths are 2.17 Å. O(1) is bonded to two equivalent Li(1) and four equivalent Ni(1) atoms to form OLi2Ni4 octahedra that share corners with two equivalent F(2)Li6 octahedra, corners with four equivalent O(1)Li2Ni4 octahedra, edges with four equivalent O(1)Li2Ni4 octahedra, and edges with eight equivalent F(1)Li5Ni 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 F(2)Li6 octahedra, corners with five equivalent F(1)Li5Ni octahedra, edges with four equivalent O(1)Li2Ni4 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 one Li(1) and five equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Ni4 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°.