LiFeCO4 crystallizes in the orthorhombic Ccc2 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent Fe(1)O4 tetrahedra and  an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(1)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(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 a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms.
LiFeCO4 crystallizes in the orthorhombic Ccc2 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent Fe(1)O4 tetrahedra and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(1)-O(2) bond length is 2.59 Å. The Li(1)-O(3) bond length is 2.55 Å. The Li(1)-O(4) bond length is 2.00 Å. There is one shorter (1.99 Å) and one longer (2.17 Å) Li(1)-O(1) bond length. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(1)O5 trigonal bipyramids. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.96 Å. Both Fe(1)-O(4) bond lengths are 1.86 Å. 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 1.25 Å. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.32 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(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 a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms.