KLi2FeO3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. There are three 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 one K(1), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(3) 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 Pnma space group. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The K(1)-O(2) bond length is 2.71 Å. Both K(1)-O(1) bond lengths are 2.61 Å. There is one shorter (2.69 Å) and one longer (2.89 Å) K(1)-O(3) bond length. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.03 Å. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. The Fe(1)-O(2) bond length is 1.87 Å. The Fe(1)-O(3) bond length is 1.87 Å. Both Fe(1)-O(1) bond lengths are 1.95 Å. There are three 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 one K(1), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.