LiNi2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with six equivalent Ni(1)O2F4 octahedra and corners with six equivalent Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. 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 Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Ni(2)OF5 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(2)OF5 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted corner-sharing OLiNi3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the second F site, F(2) 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 orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with six equivalent Ni(1)O2F4 octahedra and corners with six equivalent Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-F(1) bond length is 2.01 Å. Both Li(1)-F(2) bond lengths are 2.00 Å. 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 Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Ni(2)OF5 octahedra. Both Ni(1)-O(1) bond lengths are 1.96 Å. Both Ni(1)-F(1) bond lengths are 2.14 Å. Both Ni(1)-F(2) bond lengths are 2.16 Å. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(2)OF5 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. The Ni(2)-O(1) bond length is 1.94 Å. The Ni(2)-F(1) bond length is 2.08 Å. There are two shorter (2.08 Å) and two longer (2.09 Å) Ni(2)-F(2) bond lengths. O(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted corner-sharing OLiNi3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms.