K2LiMn2O4 crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form edge-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(1), one Li(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Li(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), one Mn(1), and one Mn(2) atom.
K2LiMn2O4 crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The K(1)-O(3) bond length is 2.90 Å. The K(1)-O(4) bond length is 2.73 Å. There is one shorter (2.72 Å) and one longer (2.97 Å) K(1)-O(1) bond length. There is one shorter (2.68 Å) and one longer (2.73 Å) K(1)-O(2) bond length. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both K(2)-O(1) bond lengths are 2.99 Å. Both K(2)-O(2) bond lengths are 2.98 Å. Both K(2)-O(3) bond lengths are 2.95 Å. Both K(2)-O(4) bond lengths are 3.19 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Both K(3)-O(3) bond lengths are 2.92 Å. Both K(3)-O(4) bond lengths are 2.70 Å. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 2.20 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form edge-sharing MnO4 tetrahedra. The Mn(1)-O(3) bond length is 2.04 Å. The Mn(1)-O(4) bond length is 2.12 Å. There is one shorter (2.05 Å) and one longer (2.12 Å) Mn(1)-O(2) bond length. In the second Mn site, Mn(2) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), and two equivalent O(1) atoms. The Mn(2)-O(3) bond length is 1.92 Å. The Mn(2)-O(4) bond length is 1.87 Å. There is one shorter (1.91 Å) and one longer (1.98 Å) Mn(2)-O(1) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(1), one Li(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Li(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), one Li(1), one Mn(1), and one Mn(2) atom.