Li2Fe(CO3)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the second Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. Fe(1) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form distorted FeO6 pentagonal pyramids that share corners with four Li(1,1)O4 tetrahedra and edges with two Li(1,1)O4 tetrahedra. 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(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fifth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom.
Li2Fe(CO3)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.98 Å. There is one shorter (1.99 Å) and one longer (2.12 Å) Li(1)-O(2,2) bond length. In the second Li site, Li(1) is bonded to one O(1); one O(3); and two O(2,2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.98 Å. There is one shorter (1.99 Å) and one longer (2.12 Å) Li(1)-O(2,2) bond length. Fe(1) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form distorted FeO6 pentagonal pyramids that share corners with four Li(1,1)O4 tetrahedra and edges with two Li(1,1)O4 tetrahedra. Both Fe(1)-O(1,1) bond lengths are 2.14 Å. Both Fe(1)-O(2,2) bond lengths are 2.27 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Fe(1)-O(3,3) 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(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.29 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 1.30 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.29 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fifth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two Li(1,1); one Fe(1); and one C(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom.