LiCoOF2 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Co(3)OF5 octahedra, and corners with two equivalent Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 55-66°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one F(2), one F(4), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Co(2)O4F trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra, edges with two equivalent Li(4)O2F4 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and one F(7) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  a cornercorner with one Co(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-74°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one F(2), one F(5), one F(7), and one F(8) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Co(2)O4F trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(8) atom. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(6) atom to form distorted CoO4F trigonal bipyramids that share  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Co(3)OF5 octahedra,  a cornercorner with one Li(3)OF3 tetrahedra, and  an edgeedge with one Co(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-73°. In the third Co site, Co(3) is bonded to one O(4), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form CoOF5 octahedra that share  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Co(2)O4F trigonal bipyramids,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth Co site, Co(4) is bonded to one O(2), one O(3), one F(4), one F(5), one F(6), and one F(8) atom to form CoO2F4 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Co(3)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Co(2)O4F trigonal bipyramid,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Co(1), and one Co(2) atom to form OLi2Co2 tetrahedra that share corners with two equivalent F(7)Li3Co tetrahedra and  an edgeedge with one F(2)Li3Co tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Co(1), one Co(2), and one Co(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Co(2), and one Co(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Co(1) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Co(1) atom to form distorted FLi3Co tetrahedra that share corners with two equivalent F(7)Li3Co tetrahedra, corners with two equivalent F(4)Li2Co2 trigonal pyramids, and  an edgeedge with one O(1)Li2Co2 tetrahedra. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Co(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fifth F site, F(5) is bonded in a see-saw-like geometry to one Li(2), one Li(4), one Co(3), and one Co(4) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Li(4), and one Co(3) atom to form FLi3Co tetrahedra that share corners with two equivalent O(1)Li2Co2 tetrahedra, corners with two equivalent F(2)Li3Co tetrahedra, and  an edgeedge with one F(4)Li2Co2 trigonal pyramid. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(4), one Co(1), and one Co(4) atom.
LiCoOF2 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Co(3)OF5 octahedra, and corners with two equivalent Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 55-66°. The Li(1)-F(1) bond length is 1.87 Å. The Li(1)-F(2) bond length is 1.88 Å. The Li(1)-F(3) bond length is 1.86 Å. The Li(1)-F(4) bond length is 1.90 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one F(2), one F(4), one F(5), and one F(7) atom to form LiO2F4 octahedra that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(3)OF3 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Co(2)O4F trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra, edges with two equivalent Li(4)O2F4 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Li(2)-O(2) bond length is 2.11 Å. The Li(2)-O(4) bond length is 2.08 Å. The Li(2)-F(2) bond length is 1.96 Å. The Li(2)-F(4) bond length is 2.13 Å. The Li(2)-F(5) bond length is 2.33 Å. The Li(2)-F(7) bond length is 1.95 Å. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and one F(7) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Co(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  a cornercorner with one Co(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-74°. The Li(3)-O(1) bond length is 2.02 Å. The Li(3)-F(1) bond length is 1.87 Å. The Li(3)-F(3) bond length is 1.87 Å. The Li(3)-F(7) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one F(2), one F(5), one F(7), and one F(8) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one Co(4)O2F4 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Co(2)O4F trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 56°. The Li(4)-O(1) bond length is 2.19 Å. The Li(4)-O(2) bond length is 2.30 Å. The Li(4)-F(2) bond length is 2.00 Å. The Li(4)-F(5) bond length is 2.11 Å. The Li(4)-F(7) bond length is 2.09 Å. The Li(4)-F(8) bond length is 1.99 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(8) atom. The Co(1)-O(1) bond length is 1.79 Å. The Co(1)-O(2) bond length is 2.59 Å. The Co(1)-O(3) bond length is 1.87 Å. The Co(1)-F(1) bond length is 1.96 Å. The Co(1)-F(2) bond length is 2.07 Å. The Co(1)-F(8) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(6) atom to form distorted CoO4F trigonal bipyramids that share  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Co(3)OF5 octahedra,  a cornercorner with one Li(3)OF3 tetrahedra, and  an edgeedge with one Co(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-73°. The Co(2)-O(1) bond length is 1.90 Å. The Co(2)-O(2) bond length is 1.95 Å. The Co(2)-O(3) bond length is 1.94 Å. The Co(2)-O(4) bond length is 1.78 Å. The Co(2)-F(6) bond length is 2.10 Å. In the third Co site, Co(3) is bonded to one O(4), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form CoOF5 octahedra that share  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Co(2)O4F trigonal bipyramids,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Co(4)O2F4 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. The Co(3)-O(4) bond length is 1.75 Å. The Co(3)-F(3) bond length is 1.94 Å. The Co(3)-F(4) bond length is 2.02 Å. The Co(3)-F(5) bond length is 2.11 Å. The Co(3)-F(6) bond length is 2.04 Å. The Co(3)-F(7) bond length is 2.01 Å. In the fourth Co site, Co(4) is bonded to one O(2), one O(3), one F(4), one F(5), one F(6), and one F(8) atom to form CoO2F4 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Co(3)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Co(2)O4F trigonal bipyramid,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-58°. The Co(4)-O(2) bond length is 1.81 Å. The Co(4)-O(3) bond length is 1.88 Å. The Co(4)-F(4) bond length is 2.11 Å. The Co(4)-F(5) bond length is 2.00 Å. The Co(4)-F(6) bond length is 2.20 Å. The Co(4)-F(8) bond length is 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Co(1), and one Co(2) atom to form OLi2Co2 tetrahedra that share corners with two equivalent F(7)Li3Co tetrahedra and  an edgeedge with one F(2)Li3Co tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Co(1), one Co(2), and one Co(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Co(2), and one Co(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Co(1) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Co(1) atom to form distorted FLi3Co tetrahedra that share corners with two equivalent F(7)Li3Co tetrahedra, corners with two equivalent F(4)Li2Co2 trigonal pyramids, and  an edgeedge with one O(1)Li2Co2 tetrahedra. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Co(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the fifth F site, F(5) is bonded in a see-saw-like geometry to one Li(2), one Li(4), one Co(3), and one Co(4) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Li(4), and one Co(3) atom to form FLi3Co tetrahedra that share corners with two equivalent O(1)Li2Co2 tetrahedra, corners with two equivalent F(2)Li3Co tetrahedra, and  an edgeedge with one F(4)Li2Co2 trigonal pyramid. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(4), one Co(1), and one Co(4) atom.