K2LiFeO3 crystallizes in the orthorhombic Cmme space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OK4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.
K2LiFeO3 crystallizes in the orthorhombic Cmme space group. There are two inequivalent K sites. In the first K site, 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 2.67 Å. All K(1)-O(2) bond lengths are 2.87 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both K(2)-O(1) bond lengths are 2.72 Å. Both K(2)-O(2) bond lengths are 2.71 Å. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. All Li(1)-O(2) bond lengths are 2.17 Å. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(1)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 1.93 Å. Both Fe(1)-O(2) bond lengths are 1.89 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OK4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.