Li2Mn2O3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Mn(1) is bonded in a distorted see-saw-like geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1) and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with four equivalent O(1)Li4Mn2 octahedra, corners with six equivalent O(2)Li2Mn3 square pyramids, and edges with four equivalent O(2)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the second O site, O(2) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi2Mn3 square pyramids that share corners with three equivalent O(1)Li4Mn2 octahedra, corners with four equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(2)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles range from 38-70°.
Li2Mn2O3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There is one shorter (2.08 Å) and one longer (2.09 Å) Li(1)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.16 Å) Li(1)-O(2) bond length. Mn(1) is bonded in a distorted see-saw-like geometry to one O(1) and three equivalent O(2) atoms. The Mn(1)-O(1) bond length is 2.03 Å. There are a spread of Mn(1)-O(2) bond distances ranging from 2.03-2.20 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1) and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with four equivalent O(1)Li4Mn2 octahedra, corners with six equivalent O(2)Li2Mn3 square pyramids, and edges with four equivalent O(2)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the second O site, O(2) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi2Mn3 square pyramids that share corners with three equivalent O(1)Li4Mn2 octahedra, corners with four equivalent O(2)Li2Mn3 square pyramids, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(2)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles range from 38-70°.