LiFe2C2O7 crystallizes in the trigonal P31c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and three equivalent O(2) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the second Fe site, Fe(2) is bonded to one O(3) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one C(2) atom. In the second O site, O(2) is bonded in a 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 linear geometry to one Fe(1) and one Fe(2) atom.
LiFe2C2O7 crystallizes in the trigonal P31c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. All Li(1)-O(1) bond lengths are 2.37 Å. All Li(1)-O(2) bond lengths are 2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and three equivalent O(2) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The Fe(1)-O(3) bond length is 1.94 Å. All Fe(1)-O(2) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(3) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The Fe(2)-O(3) bond length is 1.74 Å. All Fe(2)-O(1) bond lengths are 2.04 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All C(1)-O(2) bond lengths are 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All C(2)-O(1) bond lengths are 1.26 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one C(2) atom. In the second O site, O(2) is bonded in a 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 linear geometry to one Fe(1) and one Fe(2) atom.