LiCo2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form CoO2F4 octahedra that share corners with six equivalent Co(2)OF3 tetrahedra, edges with two equivalent Co(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form CoOF3 tetrahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. O(1) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are three 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 two equivalent Li(1), one Co(1), and one Co(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom.
LiCo2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-F(1) bond length is 2.10 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Li(1)-F(2) bond length. There is one shorter (2.09 Å) and one longer (2.11 Å) Li(1)-F(3) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form CoO2F4 octahedra that share corners with six equivalent Co(2)OF3 tetrahedra, edges with two equivalent Co(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. There is one shorter (1.95 Å) and one longer (1.97 Å) Co(1)-O(1) bond length. The Co(1)-F(2) bond length is 2.15 Å. The Co(1)-F(3) bond length is 2.14 Å. There is one shorter (2.20 Å) and one longer (2.23 Å) Co(1)-F(1) bond length. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form CoOF3 tetrahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. The Co(2)-O(1) bond length is 1.88 Å. The Co(2)-F(1) bond length is 2.04 Å. The Co(2)-F(2) bond length is 2.00 Å. The Co(2)-F(3) bond length is 2.01 Å. O(1) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are three 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 two equivalent Li(1), one Co(1), and one Co(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom.