LiFe(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Li(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 LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. 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 FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), 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(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), 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 trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) 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(1), one Fe(1), and one C(2) atom.
LiFe(CO3)2 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. Li(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 LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(2) bond length is 2.16 Å. The Li(1)-O(3) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.16 Å. The Li(1)-O(5) bond length is 2.15 Å. The Li(1)-O(6) bond length is 2.16 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 FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(6) bond length is 2.02 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(4) bond length is 1.29 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(3), and one O(6) atom. The C(2)-O(1) bond length is 1.29 Å. The C(2)-O(3) bond length is 1.29 Å. The C(2)-O(6) bond length is 1.29 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), 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 trigonal planar geometry to one Li(1), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) 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(1), one Fe(1), and one C(2) atom.