LiCo3(OF3)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are three inequivalent Co sites. In the first Co site, Co(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 CoOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. 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(6) atom to form CoO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. 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 Li(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 distorted 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(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), 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(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom.
LiCo3(OF3)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. The Li(1)-O(2) bond length is 2.19 Å. The Li(1)-F(1) bond length is 1.96 Å. The Li(1)-F(2) bond length is 2.06 Å. The Li(1)-F(4) bond length is 2.02 Å. The Li(1)-F(5) bond length is 2.06 Å. The Li(1)-F(6) bond length is 2.29 Å. There are three inequivalent Co sites. In the first Co site, Co(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 CoOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Co(1)-O(1) bond length is 1.83 Å. The Co(1)-F(1) bond length is 2.01 Å. The Co(1)-F(2) bond length is 1.98 Å. The Co(1)-F(3) bond length is 2.11 Å. The Co(1)-F(4) bond length is 1.96 Å. The Co(1)-F(5) bond length is 2.00 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(6) atom to form CoO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. The Co(2)-O(1) bond length is 2.05 Å. The Co(2)-O(2) bond length is 1.81 Å. The Co(2)-F(1) bond length is 2.02 Å. The Co(2)-F(2) bond length is 2.05 Å. The Co(2)-F(3) bond length is 2.05 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(3), one F(4), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. The Co(3)-O(1) bond length is 1.97 Å. The Co(3)-O(2) bond length is 1.85 Å. The Co(3)-F(3) bond length is 2.07 Å. The Co(3)-F(4) bond length is 2.04 Å. The Co(3)-F(5) bond length is 2.03 Å. The Co(3)-F(6) bond length is 1.99 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 Li(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 distorted 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(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), 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(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom.