KLi2FeO3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Li(1), and two equivalent Fe(1) atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.
KLi2FeO3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Both K(1)-O(1) bond lengths are 2.62 Å. There are two shorter (2.71 Å) and two longer (3.04 Å) K(1)-O(2) bond lengths. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 2.05 Å. Both Li(1)-O(2) bond lengths are 2.02 Å. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. Both Fe(1)-O(1) bond lengths are 1.94 Å. Both Fe(1)-O(2) bond lengths are 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Li(1), and two equivalent Fe(1) atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.