LiCo2OF3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share  a cornercorner with one Co(3)OF3 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Co(5)O3F3 octahedra. In the second Li site, Li(2) is bonded to one O(2), one F(10), one F(3), one F(4), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Co(7)O2F2 tetrahedra,  a cornercorner with one Co(3)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one F(2), one F(5), one F(7), and one F(9) atom to form LiO2F4 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. In the fourth Li site, Li(4) is bonded to one F(10), one F(11), one F(12), one F(6), one F(7), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Co(6)OF5 octahedra. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(10), one F(11), one F(3), and one F(8) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(7)O2F2 tetrahedra,  a cornercorner with one Co(3)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(3), one O(4), one F(1), one F(12), one F(2), and one F(9) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Li(3)O2F4 octahedra. In the third Co site, Co(3) is bonded to one O(3), one F(11), one F(2), and one F(6) atom to form CoOF3 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(5)O3F3 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(3)O2F4 octahedra, corners with two equivalent Co(2)O2F4 octahedra, and corners with two equivalent Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-68°. In the fourth Co site, Co(4) is bonded to one O(2), one F(12), one F(3), and one F(7) atom to form CoOF3 tetrahedra that share  a cornercorner with one Li(3)O2F4 octahedra,  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(5)O3F3 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)O2F4 octahedra, and corners with two equivalent Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the fifth Co site, Co(5) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form CoO3F3 octahedra that share  a cornercorner with one Co(3)OF3 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Li(1)OF5 octahedra. In the sixth Co site, Co(6) is bonded to one O(4), one F(11), one F(12), one F(6), one F(7), and one F(8) atom to form CoOF5 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Li(4)F6 octahedra. In the seventh Co site, Co(7) is bonded to one O(1), one O(4), one F(4), and one F(9) atom to form CoO2F2 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(6)OF5 octahedra, corners with two equivalent Li(3)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Co(2)O2F4 octahedra, and corners with two equivalent Co(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the eighth Co site, Co(8) is bonded to one F(1), one F(10), one F(5), and one F(8) atom to form CoF4 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(3)O2F4 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(6)OF5 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)O2F4 octahedra, and corners with two equivalent Co(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(5), and one Co(7) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(4), and one Co(5) atom. In the third O site, O(3) is bonded to one Li(3), one Co(2), one Co(3), and one Co(5) atom to form corner-sharing OLiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Co(2), one Co(6), and one Co(7) atom to form distorted corner-sharing OLiCo3 trigonal pyramids. There are twelve 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), one Co(5), and one Co(8) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(4) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(5), and one Co(7) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(5), and one Co(8) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Co(3), and one Co(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(6), and one Co(8) atom. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Co(2), and one Co(7) atom. In the tenth F site, F(10) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Co(1), and one Co(8) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(4), one Co(1), one Co(3), and one Co(6) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Co(2), one Co(4), and one Co(6) atom.
LiCo2OF3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share  a cornercorner with one Co(3)OF3 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Co(5)O3F3 octahedra. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-F(1) bond length is 2.12 Å. The Li(1)-F(2) bond length is 2.08 Å. The Li(1)-F(3) bond length is 2.13 Å. The Li(1)-F(4) bond length is 2.04 Å. The Li(1)-F(5) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(2), one F(10), one F(3), one F(4), one F(6), and one F(8) atom to form LiOF5 octahedra that share  a cornercorner with one Co(7)O2F2 tetrahedra,  a cornercorner with one Co(3)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-F(10) bond length is 2.15 Å. The Li(2)-F(3) bond length is 2.01 Å. The Li(2)-F(4) bond length is 2.07 Å. The Li(2)-F(6) bond length is 2.14 Å. The Li(2)-F(8) bond length is 2.18 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one F(2), one F(5), one F(7), and one F(9) atom to form LiO2F4 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The Li(3)-O(3) bond length is 2.02 Å. The Li(3)-O(4) bond length is 2.06 Å. The Li(3)-F(2) bond length is 2.19 Å. The Li(3)-F(5) bond length is 2.07 Å. The Li(3)-F(7) bond length is 2.17 Å. The Li(3)-F(9) bond length is 2.17 Å. In the fourth Li site, Li(4) is bonded to one F(10), one F(11), one F(12), one F(6), one F(7), and one F(9) atom to form LiF6 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Co(6)OF5 octahedra. The Li(4)-F(10) bond length is 2.05 Å. The Li(4)-F(11) bond length is 2.12 Å. The Li(4)-F(12) bond length is 2.13 Å. The Li(4)-F(6) bond length is 2.05 Å. The Li(4)-F(7) bond length is 2.02 Å. The Li(4)-F(9) bond length is 1.98 Å. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(10), one F(11), one F(3), and one F(8) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(7)O2F2 tetrahedra,  a cornercorner with one Co(3)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Li(2)OF5 octahedra. The Co(1)-O(1) bond length is 1.95 Å. The Co(1)-O(2) bond length is 1.98 Å. The Co(1)-F(10) bond length is 2.15 Å. The Co(1)-F(11) bond length is 2.16 Å. The Co(1)-F(3) bond length is 2.19 Å. The Co(1)-F(8) bond length is 2.23 Å. In the second Co site, Co(2) is bonded to one O(3), one O(4), one F(1), one F(12), one F(2), and one F(9) atom to form CoO2F4 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)OF5 octahedra, and edges with two equivalent Li(3)O2F4 octahedra. The Co(2)-O(3) bond length is 1.98 Å. The Co(2)-O(4) bond length is 1.98 Å. The Co(2)-F(1) bond length is 2.20 Å. The Co(2)-F(12) bond length is 2.20 Å. The Co(2)-F(2) bond length is 2.14 Å. The Co(2)-F(9) bond length is 2.15 Å. In the third Co site, Co(3) is bonded to one O(3), one F(11), one F(2), and one F(6) atom to form CoOF3 tetrahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(5)O3F3 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(3)O2F4 octahedra, corners with two equivalent Co(2)O2F4 octahedra, and corners with two equivalent Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-68°. The Co(3)-O(3) bond length is 1.88 Å. The Co(3)-F(11) bond length is 2.09 Å. The Co(3)-F(2) bond length is 1.99 Å. The Co(3)-F(6) bond length is 2.04 Å. In the fourth Co site, Co(4) is bonded to one O(2), one F(12), one F(3), and one F(7) atom to form CoOF3 tetrahedra that share  a cornercorner with one Li(3)O2F4 octahedra,  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(5)O3F3 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)O2F4 octahedra, and corners with two equivalent Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. The Co(4)-O(2) bond length is 1.87 Å. The Co(4)-F(12) bond length is 2.03 Å. The Co(4)-F(3) bond length is 1.97 Å. The Co(4)-F(7) bond length is 2.02 Å. In the fifth Co site, Co(5) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form CoO3F3 octahedra that share  a cornercorner with one Co(3)OF3 tetrahedra,  a cornercorner with one Co(4)OF3 tetrahedra, corners with two equivalent Co(8)F4 tetrahedra, corners with two equivalent Co(7)O2F2 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The Co(5)-O(1) bond length is 2.04 Å. The Co(5)-O(2) bond length is 2.04 Å. The Co(5)-O(3) bond length is 1.99 Å. The Co(5)-F(1) bond length is 2.22 Å. The Co(5)-F(4) bond length is 2.19 Å. The Co(5)-F(5) bond length is 2.25 Å. In the sixth Co site, Co(6) is bonded to one O(4), one F(11), one F(12), one F(6), one F(7), and one F(8) atom to form CoOF5 octahedra that share  a cornercorner with one Co(8)F4 tetrahedra,  a cornercorner with one Co(7)O2F2 tetrahedra, corners with two equivalent Co(3)OF3 tetrahedra, corners with two equivalent Co(4)OF3 tetrahedra,  an edgeedge with one Li(3)O2F4 octahedra,  an edgeedge with one Li(2)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and edges with two equivalent Li(4)F6 octahedra. The Co(6)-O(4) bond length is 1.91 Å. The Co(6)-F(11) bond length is 2.16 Å. The Co(6)-F(12) bond length is 2.17 Å. The Co(6)-F(6) bond length is 2.09 Å. The Co(6)-F(7) bond length is 2.11 Å. The Co(6)-F(8) bond length is 2.13 Å. In the seventh Co site, Co(7) is bonded to one O(1), one O(4), one F(4), and one F(9) atom to form CoO2F2 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Co(1)O2F4 octahedra,  a cornercorner with one Co(6)OF5 octahedra, corners with two equivalent Li(3)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Co(2)O2F4 octahedra, and corners with two equivalent Co(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. The Co(7)-O(1) bond length is 1.91 Å. The Co(7)-O(4) bond length is 1.94 Å. The Co(7)-F(4) bond length is 2.03 Å. The Co(7)-F(9) bond length is 2.08 Å. In the eighth Co site, Co(8) is bonded to one F(1), one F(10), one F(5), and one F(8) atom to form CoF4 tetrahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(3)O2F4 octahedra,  a cornercorner with one Co(2)O2F4 octahedra,  a cornercorner with one Co(6)OF5 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)O2F4 octahedra, and corners with two equivalent Co(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Co(8)-F(1) bond length is 1.94 Å. The Co(8)-F(10) bond length is 1.97 Å. The Co(8)-F(5) bond length is 1.94 Å. The Co(8)-F(8) bond length is 2.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(5), and one Co(7) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(4), and one Co(5) atom. In the third O site, O(3) is bonded to one Li(3), one Co(2), one Co(3), and one Co(5) atom to form corner-sharing OLiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Co(2), one Co(6), and one Co(7) atom to form distorted corner-sharing OLiCo3 trigonal pyramids. There are twelve 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), one Co(5), and one Co(8) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(4) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(5), and one Co(7) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(5), and one Co(8) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Co(3), and one Co(6) atom. In the seventh F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(6), and one Co(8) atom. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Co(2), and one Co(7) atom. In the tenth F site, F(10) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Co(1), and one Co(8) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(4), one Co(1), one Co(3), and one Co(6) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Co(2), one Co(4), and one Co(6) atom.