LiCo2OF3 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 Co(2)F6 octahedra and corners with nine equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form CoO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Co(2)F6 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the second Co site, Co(2) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with six equivalent Co(1)O2F4 octahedra. O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form corner-sharing OLiCo3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms.
LiCo2OF3 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 Co(2)F6 octahedra and corners with nine equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Li(1)-O(1) bond length is 1.97 Å. All Li(1)-F(1) bond lengths are 1.98 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form CoO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Co(2)F6 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. Both Co(1)-O(1) bond lengths are 1.96 Å. All Co(1)-F(1) bond lengths are 2.21 Å. In the second Co site, Co(2) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with six equivalent Co(1)O2F4 octahedra. All Co(2)-F(1) bond lengths are 2.06 Å. O(1) is bonded to one Li(1) and three equivalent Co(1) atoms to form corner-sharing OLiCo3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms.