LiNi2OF3 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Ni(1)F6 octahedra and corners with nine equivalent Ni(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with six equivalent Ni(2)O2F4 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form NiO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)F6 octahedra, and edges with four equivalent Ni(2)O2F4 octahedra. O(1) is bonded to one Li(1) and three equivalent Ni(2) atoms to form corner-sharing OLiNi3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms.
LiNi2OF3 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Ni(1)F6 octahedra and corners with nine equivalent Ni(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Li(1)-O(1) bond length is 1.91 Å. All Li(1)-F(1) bond lengths are 2.00 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with six equivalent Ni(2)O2F4 octahedra. All Ni(1)-F(1) bond lengths are 2.03 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form NiO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)F6 octahedra, and edges with four equivalent Ni(2)O2F4 octahedra. Both Ni(2)-O(1) bond lengths are 1.96 Å. All Ni(2)-F(1) bond lengths are 2.16 Å. O(1) is bonded to one Li(1) and three equivalent Ni(2) atoms to form corner-sharing OLiNi3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms.