LiNiOF2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), one F(2), and two equivalent F(1) atoms to form distorted LiO2F3 tetrahedra that share corners with three equivalent Ni(1)O2F4 octahedra, corners with three equivalent Ni(2)O2F4 octahedra, corners with two equivalent Li(1)O2F3 tetrahedra,  an edgeedge with one Ni(1)O2F4 octahedra,  an edgeedge with one Ni(2)O2F4 octahedra, and  an edgeedge with one Li(1)O2F3 tetrahedra. The corner-sharing octahedral tilt angles range from 61-79°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with six equivalent Ni(2)O2F4 octahedra, corners with six equivalent Li(1)O2F3 tetrahedra, and edges with two equivalent Li(1)O2F3 tetrahedra. The corner-sharing octahedral tilt angles range from 36-64°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with six equivalent Ni(1)O2F4 octahedra, corners with six equivalent Li(1)O2F3 tetrahedra, and edges with two equivalent Li(1)O2F3 tetrahedra. The corner-sharing octahedral tilt angles range from 36-64°. O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ni(1), one Ni(2), and one O(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), one Ni(1), and one Ni(2) atom to form distorted corner-sharing FLi2Ni2 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one Ni(2) atom.
LiNiOF2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), one F(2), and two equivalent F(1) atoms to form distorted LiO2F3 tetrahedra that share corners with three equivalent Ni(1)O2F4 octahedra, corners with three equivalent Ni(2)O2F4 octahedra, corners with two equivalent Li(1)O2F3 tetrahedra,  an edgeedge with one Ni(1)O2F4 octahedra,  an edgeedge with one Ni(2)O2F4 octahedra, and  an edgeedge with one Li(1)O2F3 tetrahedra. The corner-sharing octahedral tilt angles range from 61-79°. There is one shorter (1.93 Å) and one longer (2.31 Å) Li(1)-O(1) bond length. The Li(1)-F(2) bond length is 1.85 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) Li(1)-F(1) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with six equivalent Ni(2)O2F4 octahedra, corners with six equivalent Li(1)O2F3 tetrahedra, and edges with two equivalent Li(1)O2F3 tetrahedra. The corner-sharing octahedral tilt angles range from 36-64°. Both Ni(1)-O(1) bond lengths are 2.03 Å. Both Ni(1)-F(1) bond lengths are 2.18 Å. Both Ni(1)-F(2) bond lengths are 1.99 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with six equivalent Ni(1)O2F4 octahedra, corners with six equivalent Li(1)O2F3 tetrahedra, and edges with two equivalent Li(1)O2F3 tetrahedra. The corner-sharing octahedral tilt angles range from 36-64°. Both Ni(2)-O(1) bond lengths are 2.08 Å. Both Ni(2)-F(1) bond lengths are 2.07 Å. Both Ni(2)-F(2) bond lengths are 2.02 Å. O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ni(1), one Ni(2), and one O(1) atom. The O(1)-O(1) bond length is 1.51 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), one Ni(1), and one Ni(2) atom to form distorted corner-sharing FLi2Ni2 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one Ni(2) atom.