Li2NiO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with six equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(2)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to three equivalent Li(2) and three equivalent Li(3) atoms to form FLi6 octahedra that share corners with three equivalent O(1)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, and edges with nine equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
Li2NiO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li(1)-O(2) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with six equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedra are not tilted. All Li(2)-F(1) bond lengths are 2.05 Å. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. All Li(3)-O(1) bond lengths are 2.15 Å. All Li(3)-F(1) bond lengths are 2.04 Å. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. All Ni(1)-O(1) bond lengths are 1.99 Å. All Ni(1)-O(2) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with three equivalent O(2)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to three equivalent Li(2) and three equivalent Li(3) atoms to form FLi6 octahedra that share corners with three equivalent O(1)Li3Ni3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(1)Li3Ni3 octahedra, and edges with nine equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.