LiCo2OF5 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Li site, Li(2) is bonded to one O(3), one F(1), one F(11), one F(15), one F(4), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra,  an edgeedge with one Co(1)OF5 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(14), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Co site, Co(2) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the third Co site, Co(3) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the fourth Co site, Co(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(7) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the fifth Co site, Co(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the sixth Co site, Co(6) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(5), and one Co(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(3) 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(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one Co(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one Co(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one Co(4), and one Co(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one Co(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(6) atom.
LiCo2OF5 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-F(2) bond length is 2.02 Å. The Li(1)-F(3) bond length is 1.99 Å. The Li(1)-F(5) bond length is 2.02 Å. The Li(1)-F(6) bond length is 1.98 Å. The Li(1)-F(8) bond length is 2.01 Å. In the second Li site, Li(2) is bonded to one O(3), one F(1), one F(11), one F(15), one F(4), and one F(7) atom to form LiOF5 octahedra that share corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra,  an edgeedge with one Co(1)OF5 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. The Li(2)-O(3) bond length is 2.12 Å. The Li(2)-F(1) bond length is 1.97 Å. The Li(2)-F(11) bond length is 2.02 Å. The Li(2)-F(15) bond length is 2.02 Å. The Li(2)-F(4) bond length is 2.00 Å. The Li(2)-F(7) bond length is 1.97 Å. In the third Li site, Li(3) is bonded to one O(2), one F(10), one F(12), one F(13), one F(14), and one F(9) atom to form LiOF5 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(2)OF5 octahedra,  an edgeedge with one Co(4)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Li(3)-O(2) bond length is 2.12 Å. The Li(3)-F(10) bond length is 2.04 Å. The Li(3)-F(12) bond length is 1.98 Å. The Li(3)-F(13) bond length is 2.01 Å. The Li(3)-F(14) bond length is 1.98 Å. The Li(3)-F(9) bond length is 2.03 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(11), one F(12), one F(14), and one F(2) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. The Co(1)-O(1) bond length is 1.81 Å. The Co(1)-F(1) bond length is 2.02 Å. The Co(1)-F(11) bond length is 2.01 Å. The Co(1)-F(12) bond length is 2.05 Å. The Co(1)-F(14) bond length is 2.01 Å. The Co(1)-F(2) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one O(1), one F(13), one F(14), one F(15), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. The Co(2)-O(1) bond length is 1.84 Å. The Co(2)-F(13) bond length is 2.02 Å. The Co(2)-F(14) bond length is 2.03 Å. The Co(2)-F(15) bond length is 1.94 Å. The Co(2)-F(4) bond length is 1.97 Å. The Co(2)-F(5) bond length is 2.04 Å. In the third Co site, Co(3) is bonded to one O(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Co(3)-O(2) bond length is 1.82 Å. The Co(3)-F(4) bond length is 2.06 Å. The Co(3)-F(5) bond length is 1.98 Å. The Co(3)-F(7) bond length is 2.05 Å. The Co(3)-F(8) bond length is 1.98 Å. The Co(3)-F(9) bond length is 2.02 Å. In the fourth Co site, Co(4) is bonded to one O(2), one F(1), one F(10), one F(2), one F(3), and one F(7) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. The Co(4)-O(2) bond length is 1.82 Å. The Co(4)-F(1) bond length is 2.00 Å. The Co(4)-F(10) bond length is 2.06 Å. The Co(4)-F(2) bond length is 1.98 Å. The Co(4)-F(3) bond length is 2.01 Å. The Co(4)-F(7) bond length is 1.99 Å. In the fifth Co site, Co(5) is bonded to one O(3), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form CoOF5 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Co(1)OF5 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Co(6)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Co(5)-O(3) bond length is 1.81 Å. The Co(5)-F(11) bond length is 2.01 Å. The Co(5)-F(12) bond length is 1.99 Å. The Co(5)-F(6) bond length is 2.01 Å. The Co(5)-F(8) bond length is 2.06 Å. The Co(5)-F(9) bond length is 2.01 Å. In the sixth Co site, Co(6) is bonded to one O(3), one F(10), one F(13), one F(15), one F(3), and one F(6) atom to form CoOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, corners with two equivalent Co(2)OF5 octahedra, corners with two equivalent Co(4)OF5 octahedra, corners with two equivalent Co(5)OF5 octahedra, and  an edgeedge with one Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. The Co(6)-O(3) bond length is 1.82 Å. The Co(6)-F(10) bond length is 1.95 Å. The Co(6)-F(13) bond length is 2.01 Å. The Co(6)-F(15) bond length is 2.08 Å. The Co(6)-F(3) bond length is 2.01 Å. The Co(6)-F(6) bond length is 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(5), and one Co(6) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(3) 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(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one Co(4) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one Co(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(3), one Co(4), and one Co(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(5) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(5) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one Co(6) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one Co(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one Co(6) atom.