Li2CoOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing CoO2F4 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted edge-sharing CoO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(1), and one Co(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Co(1) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Co(2) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Co(1), and one Co(2) atom.
Li2CoOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-F(2) bond length is 1.93 Å. The Li(1)-F(3) bond length is 2.43 Å. There is one shorter (1.96 Å) and one longer (2.14 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(2)-F(1) bond length is 1.96 Å. There is one shorter (1.91 Å) and one longer (2.07 Å) Li(2)-F(2) bond length. There is one shorter (1.98 Å) and one longer (2.35 Å) Li(2)-F(3) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing CoO2F4 octahedra. Both Co(1)-O(1) bond lengths are 1.94 Å. Both Co(1)-F(1) bond lengths are 2.02 Å. Both Co(1)-F(3) bond lengths are 1.99 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted edge-sharing CoO2F4 octahedra. Both Co(2)-O(1) bond lengths are 1.83 Å. Both Co(2)-F(2) bond lengths are 2.03 Å. Both Co(2)-F(3) bond lengths are 2.26 Å. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(1), and one Co(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Co(1) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Co(2) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Co(1), and one Co(2) atom.