Li2Co(CO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2); one O(3); and two O(1,1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-81°. In the second Li site, Li(1) is bonded to one O(2); one O(3); and two O(1,1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-80°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one C(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one C(1) atom. In the third O site, O(1) is bonded to two Li(1,1); one Co(1); and one C(1) atom to form a mixture of distorted edge and corner-sharing OLi2CoC trigonal pyramids. In the fourth O site, O(1) is bonded to two Li(1,1); one Co(1); and one C(1) atom to form a mixture of distorted edge and corner-sharing OLi2CoC trigonal pyramids. In the fifth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom.
Li2Co(CO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2); one O(3); and two O(1,1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-81°. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 1.96 Å. There is one shorter (1.99 Å) and one longer (2.10 Å) Li(1)-O(1,1) bond length. In the second Li site, Li(1) is bonded to one O(2); one O(3); and two O(1,1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-80°. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.97 Å. There is one shorter (1.99 Å) and one longer (2.10 Å) Li(1)-O(1,1) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids and edges with two equivalent Li(1)O4 trigonal pyramids. Both Co(1)-O(1) bond lengths are 2.16 Å. Both Co(1)-O(2) bond lengths are 2.06 Å. Both Co(1)-O(3) bond lengths are 2.19 Å. In the second Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids and edges with two equivalent Li(1)O4 trigonal pyramids. Both Co(1)-O(1) bond lengths are 2.16 Å. Both Co(1)-O(2) bond lengths are 2.05 Å. Both Co(1)-O(3) bond lengths are 2.20 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.30 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.30 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one C(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one C(1) atom. In the third O site, O(1) is bonded to two Li(1,1); one Co(1); and one C(1) atom to form a mixture of distorted edge and corner-sharing OLi2CoC trigonal pyramids. In the fourth O site, O(1) is bonded to two Li(1,1); one Co(1); and one C(1) atom to form a mixture of distorted edge and corner-sharing OLi2CoC trigonal pyramids. In the fifth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one C(1) atom.