KLi2FeO3 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one K(2), one Li(2), one Li(4), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded to one K(1), one K(2), one Li(1), one Li(3), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(3), one Li(4), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(1), one Li(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(1), one Li(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(3), one Li(4), and one Fe(1) atom.
KLi2FeO3 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms. The K(1)-O(1) bond length is 2.62 Å. The K(1)-O(2) bond length is 2.62 Å. There is one shorter (2.73 Å) and one longer (3.01 Å) K(1)-O(5) bond length. There is one shorter (2.71 Å) and one longer (3.05 Å) K(1)-O(6) bond length. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. The K(2)-O(1) bond length is 2.62 Å. The K(2)-O(2) bond length is 2.62 Å. There is one shorter (2.69 Å) and one longer (3.06 Å) K(2)-O(3) bond length. There is one shorter (2.73 Å) and one longer (3.02 Å) K(2)-O(4) bond length. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(5) bond length is 2.04 Å. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(5) bond length is 2.03 Å. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The Li(3)-O(2) bond length is 2.02 Å. The Li(3)-O(3) bond length is 2.03 Å. The Li(3)-O(6) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. The Li(4)-O(1) bond length is 2.02 Å. The Li(4)-O(3) bond length is 2.03 Å. The Li(4)-O(6) bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form corner-sharing FeO4 tetrahedra. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(5) bond length is 1.87 Å. The Fe(1)-O(6) bond length is 1.87 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. The Fe(2)-O(1) bond length is 1.96 Å. The Fe(2)-O(2) bond length is 1.96 Å. The Fe(2)-O(3) bond length is 1.87 Å. The Fe(2)-O(4) bond length is 1.87 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one K(2), one Li(2), one Li(4), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded to one K(1), one K(2), one Li(1), one Li(3), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(3), one Li(4), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(1), one Li(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(1), one Li(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(3), one Li(4), and one Fe(1) atom.