LiCo2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one F(1), and two equivalent F(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(2)OF5 octahedra, edges with two equivalent Co(1)O2F4 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form CoOF5 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. O(1) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form corner-sharing OLiCo3 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 Co(2), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(2) atoms.
LiCo2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one F(1), and two equivalent F(2) atoms. The Li(1)-O(1) bond length is 1.85 Å. The Li(1)-F(1) bond length is 1.94 Å. Both Li(1)-F(2) bond lengths are 1.95 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(2)OF5 octahedra, edges with two equivalent Co(1)O2F4 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Co(1)-O(1) bond lengths are 1.94 Å. Both Co(1)-F(1) bond lengths are 2.27 Å. Both Co(1)-F(2) bond lengths are 2.22 Å. In the second Co site, Co(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form CoOF5 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Co(2)-O(1) bond length is 1.97 Å. The Co(2)-F(1) bond length is 2.05 Å. There are two shorter (2.14 Å) and two longer (2.20 Å) Co(2)-F(2) bond lengths. O(1) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form corner-sharing OLiCo3 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 Co(2), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(2) atoms.