LiFe2C2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(13), one O(2), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(14), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra and corners with three equivalent Fe(3)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(13), one O(3), one O(5), and one O(8) atom 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 range from 66-69°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. In the third Fe site, Fe(3) is bonded to one O(14), one O(4), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and  a cornercorner with one Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-69°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(2), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-68°. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(9) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(14), one O(4), and one O(6) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(2) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), 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(4), and one C(4) atom. In the third O site, O(3) is bonded in a trigonal planar 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(2), one Fe(3), and one C(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(3), and one C(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Fe(3) and one Fe(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one C(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(4), and one C(4) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one C(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(1), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Fe(3), and one C(3) atom.
LiFe2C2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(13), one O(2), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(4)O4 tetrahedra. The Li(1)-O(10) bond length is 2.28 Å. The Li(1)-O(12) bond length is 2.26 Å. The Li(1)-O(13) bond length is 2.11 Å. The Li(1)-O(2) bond length is 2.23 Å. The Li(1)-O(3) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.15 Å. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(14), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra and corners with three equivalent Fe(3)O4 tetrahedra. The Li(2)-O(1) bond length is 2.25 Å. The Li(2)-O(11) bond length is 2.25 Å. The Li(2)-O(14) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.13 Å. The Li(2)-O(6) bond length is 2.15 Å. The Li(2)-O(9) bond length is 2.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(13), one O(3), one O(5), and one O(8) atom 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 range from 66-69°. The Fe(1)-O(13) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(8) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. The Fe(2)-O(1) bond length is 2.01 Å. The Fe(2)-O(11) bond length is 2.01 Å. The Fe(2)-O(8) bond length is 1.75 Å. The Fe(2)-O(9) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded to one O(14), one O(4), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and  a cornercorner with one Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-69°. The Fe(3)-O(14) bond length is 2.05 Å. The Fe(3)-O(4) bond length is 2.04 Å. The Fe(3)-O(6) bond length is 2.07 Å. The Fe(3)-O(7) bond length is 1.93 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), one O(2), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-68°. The Fe(4)-O(10) bond length is 2.03 Å. The Fe(4)-O(12) bond length is 2.01 Å. The Fe(4)-O(2) bond length is 2.01 Å. The Fe(4)-O(7) bond length is 1.75 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(3), and one O(5) atom. The C(1)-O(13) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(9) atom. The C(2)-O(1) bond length is 1.30 Å. The C(2)-O(11) bond length is 1.29 Å. The C(2)-O(9) bond length is 1.29 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(14), one O(4), and one O(6) atom. The C(3)-O(14) bond length is 1.30 Å. The C(3)-O(4) bond length is 1.30 Å. The C(3)-O(6) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(2) atom. The C(4)-O(10) bond length is 1.29 Å. The C(4)-O(12) bond length is 1.30 Å. The C(4)-O(2) bond length is 1.30 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), 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(4), and one C(4) atom. In the third O site, O(3) is bonded in a trigonal planar 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(2), one Fe(3), and one C(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(3), and one C(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Fe(3) and one Fe(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one C(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(4), and one C(4) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one C(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(1), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(2), one Fe(3), and one C(3) atom.