Li2CoOF3 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cc 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 6-coordinate geometry to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms. Co(1) is bonded to two equivalent O(1), one F(1), one F(2), and one F(3) atom to form corner-sharing CoO2F3 trigonal bipyramids. O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Co(1) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Co(1) atom to form a mixture of corner and edge-sharing FLi3Co tetrahedra. In the third F site, F(3) is bonded to one Li(1), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing FLi3Co tetrahedra.
Li2CoOF3 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cc 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 2.47 Å. The Li(1)-F(2) bond length is 2.00 Å. The Li(1)-F(3) bond length is 1.97 Å. There is one shorter (1.87 Å) and one longer (1.88 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(2)-O(1) bond length is 2.29 Å. The Li(2)-F(1) bond length is 2.47 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Li(2)-F(2) bond length. There is one shorter (1.99 Å) and one longer (2.38 Å) Li(2)-F(3) bond length. Co(1) is bonded to two equivalent O(1), one F(1), one F(2), and one F(3) atom to form corner-sharing CoO2F3 trigonal bipyramids. There is one shorter (1.76 Å) and one longer (1.84 Å) Co(1)-O(1) bond length. The Co(1)-F(1) bond length is 2.03 Å. The Co(1)-F(2) bond length is 1.98 Å. The Co(1)-F(3) bond length is 2.06 Å. O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Co(1) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Co(1) atom to form a mixture of corner and edge-sharing FLi3Co tetrahedra. In the third F site, F(3) is bonded to one Li(1), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing FLi3Co tetrahedra.