LiNi2OF3 is Spinel-derived structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to one O(1) and three equivalent F(1) atoms to form distorted LiOF3 tetrahedra that share corners with three equivalent Ni(2)F6 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and edges with three equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form NiO2F4 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with four equivalent Ni(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with twelve equivalent Ni(1)O2F4 octahedra and corners with six equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form corner-sharing OLiNi3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms.
LiNi2OF3 is Spinel-derived structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to one O(1) and three equivalent F(1) atoms to form distorted LiOF3 tetrahedra that share corners with three equivalent Ni(2)F6 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and edges with three equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 64°. The Li(1)-O(1) bond length is 1.83 Å. All Li(1)-F(1) bond lengths are 1.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form NiO2F4 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with four equivalent Ni(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Ni(1)-O(1) bond lengths are 1.91 Å. All Ni(1)-F(1) bond lengths are 2.20 Å. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with twelve equivalent Ni(1)O2F4 octahedra and corners with six equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Ni(2)-F(1) bond lengths are 2.08 Å. O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form corner-sharing OLiNi3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms.