LiCo3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with two equivalent Co(2)O2F4 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are three 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 CoO2F4 octahedra that share corners with two equivalent Co(2)O2F4 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(4), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(3)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one Co(3) atom.
LiCo3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with two equivalent Co(2)O2F4 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(1)O2F4 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Li(1)-F(1) bond length is 1.99 Å. The Li(1)-F(2) bond length is 2.00 Å. The Li(1)-F(3) bond length is 1.97 Å. The Li(1)-F(4) bond length is 1.96 Å. The Li(1)-F(5) bond length is 2.12 Å. The Li(1)-F(6) bond length is 2.13 Å. There are three 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 CoO2F4 octahedra that share corners with two equivalent Co(2)O2F4 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Li(1)F6 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-O(2) bond length is 1.84 Å. The Co(1)-F(1) bond length is 1.99 Å. The Co(1)-F(2) bond length is 1.99 Å. The Co(1)-F(3) bond length is 2.00 Å. The Co(1)-F(4) bond length is 2.01 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(4), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(3)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Co(2)-O(1) bond length is 1.83 Å. The Co(2)-O(2) bond length is 2.09 Å. The Co(2)-F(1) bond length is 1.98 Å. The Co(2)-F(4) bond length is 1.99 Å. The Co(2)-F(5) bond length is 2.04 Å. The Co(2)-F(6) bond length is 1.99 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Co(3)-O(1) bond length is 2.02 Å. The Co(3)-O(2) bond length is 1.84 Å. The Co(3)-F(2) bond length is 1.98 Å. The Co(3)-F(3) bond length is 1.98 Å. The Co(3)-F(5) bond length is 1.98 Å. The Co(3)-F(6) bond length is 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one Co(3) atom.