KLi2Mn2O4 crystallizes in the monoclinic P2_1/m 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 non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKLi2Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-92°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Mn(2), and two equivalent Mn(1) atoms.
KLi2Mn2O4 crystallizes in the monoclinic P2_1/m 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 2.80 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) K(1)-O(2) bond lengths. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 1.85 Å. There is one shorter (1.87 Å) and one longer (1.91 Å) Li(1)-O(1) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. Both Mn(1)-O(1) bond lengths are 2.01 Å. There are two shorter (1.98 Å) and two longer (2.40 Å) Mn(1)-O(2) bond lengths. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing MnO6 octahedra. Both Mn(2)-O(2) bond lengths are 2.17 Å. There are two shorter (2.24 Å) and two longer (2.47 Å) Mn(2)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKLi2Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-92°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Mn(2), and two equivalent Mn(1) atoms.