LiFeCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted edge-sharing LiO2F4 octahedra. Fe(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one C(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.
LiFeCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted edge-sharing LiO2F4 octahedra. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 2.12 Å. There are two shorter (2.13 Å) and two longer (2.24 Å) Li(1)-F(1) bond lengths. Fe(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent F(1) atoms. The Fe(1)-O(1) bond length is 2.07 Å. The Fe(1)-O(2) bond length is 2.07 Å. There is one shorter (2.04 Å) and one longer (2.48 Å) Fe(1)-O(3) bond length. There are two shorter (2.03 Å) and two longer (2.28 Å) Fe(1)-F(1) bond lengths. 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 1.30 Å. The C(1)-O(2) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.29 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one C(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms.