LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiO2F4 octahedra that share corners with three equivalent Co(2)O2F4 octahedra, corners with six equivalent Co(1)O2F4 octahedra, edges with three equivalent Li(2)O2F4 octahedra, and  a faceface with one Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted CoO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra and edges with three equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form CoO2F4 octahedra that share corners with three equivalent Li(2)O2F4 octahedra, edges with three equivalent Co(1)O2F4 octahedra, and  a faceface with one Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom.
LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent F(1), and two equivalent F(3) atoms. There is one shorter (2.05 Å) and one longer (2.24 Å) Li(1)-O(2) bond length. There is one shorter (2.00 Å) and one longer (2.20 Å) Li(1)-F(1) bond length. There is one shorter (2.02 Å) and one longer (2.34 Å) Li(1)-F(3) bond length. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiO2F4 octahedra that share corners with three equivalent Co(2)O2F4 octahedra, corners with six equivalent Co(1)O2F4 octahedra, edges with three equivalent Li(2)O2F4 octahedra, and  a faceface with one Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. There is one shorter (2.07 Å) and one longer (2.24 Å) Li(2)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.28 Å) Li(2)-F(2) bond length. There is one shorter (2.02 Å) and one longer (2.30 Å) Li(2)-F(4) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form distorted CoO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra and edges with three equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. The Co(1)-O(1) bond length is 1.77 Å. The Co(1)-O(2) bond length is 2.00 Å. The Co(1)-F(1) bond length is 2.07 Å. The Co(1)-F(2) bond length is 1.99 Å. The Co(1)-F(3) bond length is 2.16 Å. The Co(1)-F(4) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form CoO2F4 octahedra that share corners with three equivalent Li(2)O2F4 octahedra, edges with three equivalent Co(1)O2F4 octahedra, and  a faceface with one Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Co(2)-O(1) bond length is 2.00 Å. The Co(2)-O(2) bond length is 1.78 Å. The Co(2)-F(1) bond length is 2.07 Å. The Co(2)-F(2) bond length is 2.16 Å. The Co(2)-F(3) bond length is 2.00 Å. The Co(2)-F(4) bond length is 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the second F site, F(2) is bonded to two equivalent Li(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Li(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Co(1), and one Co(2) atom.