Li2Co2C2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(6), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(7), and two equivalent O(6) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted edge-sharing CoO5 square pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one C(2) atom. In the second O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. In the third O site, O(1) is bonded to two equivalent Co(1) and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OCo4 tetrahedra. In the fourth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(2), and one C(2) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), and one C(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one C(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), and one C(1) atom.
Li2Co2C2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(6), and two equivalent O(7) atoms. The Li(1)-O(2) bond length is 1.90 Å. The Li(1)-O(6) bond length is 1.98 Å. There is one shorter (1.94 Å) and one longer (2.09 Å) Li(1)-O(7) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(7), and two equivalent O(6) atoms. The Li(2)-O(5) bond length is 2.08 Å. The Li(2)-O(7) bond length is 2.04 Å. There is one shorter (2.08 Å) and one longer (2.17 Å) Li(2)-O(6) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Co(1)-O(3) bond length is 2.23 Å. There is one shorter (1.98 Å) and one longer (2.07 Å) Co(1)-O(1) bond length. There is one shorter (2.09 Å) and one longer (2.19 Å) Co(1)-O(4) bond length. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(5), and two equivalent O(1) atoms to form distorted edge-sharing CoO5 square pyramids. The Co(2)-O(2) bond length is 2.11 Å. The Co(2)-O(3) bond length is 2.26 Å. The Co(2)-O(5) bond length is 2.04 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Co(2)-O(1) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(7) atom. The C(1)-O(3) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.30 Å. The C(1)-O(7) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The C(2)-O(2) bond length is 1.29 Å. The C(2)-O(4) bond length is 1.31 Å. The C(2)-O(6) bond length is 1.29 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one C(2) atom. In the second O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one C(1) atom. In the third O site, O(1) is bonded to two equivalent Co(1) and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OCo4 tetrahedra. In the fourth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(2), and one C(2) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), and one C(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one C(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), and one C(1) atom.