LiFe(CO3)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-71°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O5 trigonal bipyramids and  an edgeedge with one Li(1)O5 trigonal bipyramid. 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(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond 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 trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom.
LiFe(CO3)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-71°. The Li(1)-O(1) bond length is 2.36 Å. The Li(1)-O(2) bond length is 2.36 Å. The Li(1)-O(4) bond length is 2.16 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.00 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O5 trigonal bipyramids and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(5) bond length is 2.10 Å. The Fe(1)-O(6) bond length is 2.11 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 1.29 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The C(2)-O(4) bond length is 1.31 Å. The C(2)-O(5) bond length is 1.29 Å. The C(2)-O(6) bond length is 1.31 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond 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 trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(2) atom.