LiFeCO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra, corners with five equivalent O(4)Li2FeC tetrahedra, and edges with two equivalent O(1)LiFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and one C(1) atom to form distorted OLi2FeC tetrahedra that share corners with two equivalent O(4)Li2FeC tetrahedra and corners with five equivalent O(1)LiFe3 tetrahedra.
LiFeCO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.22 Å. Both Li(1)-O(2) bond lengths are 2.07 Å. Both Li(1)-O(4) bond lengths are 2.27 Å. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Fe(1)-O(4) bond length is 2.08 Å. Both Fe(1)-O(3) bond lengths are 2.22 Å. There are two shorter (1.98 Å) and one longer (2.01 Å) Fe(1)-O(1) bond length. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.34 Å. The C(1)-O(4) bond length is 1.32 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with two equivalent O(1)LiFe3 tetrahedra, corners with five equivalent O(4)Li2FeC tetrahedra, and edges with two equivalent O(1)LiFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Fe(1), and one C(1) atom to form distorted OLi2FeC tetrahedra that share corners with two equivalent O(4)Li2FeC tetrahedra and corners with five equivalent O(1)LiFe3 tetrahedra.