Li2MnO2F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form LiO3F2 square pyramids that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Li(1)O3F2 square pyramids, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 4-86°. Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with eight equivalent Li(1)O3F2 square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and edges with six equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles are 2°. O(1) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share corners with four equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2 square pyramids, edges with three equivalent F(1)Li4Mn2 octahedra, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 11-86°. F(1) is bonded to four equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with eight equivalent O(1)Li3Mn2 square pyramids, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with six equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 2°.
Li2MnO2F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form LiO3F2 square pyramids that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Li(1)O3F2 square pyramids, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 4-86°. There are a spread of Li(1)-O(1) bond distances ranging from 2.05-2.08 Å. There is one shorter (2.02 Å) and one longer (2.10 Å) Li(1)-F(1) bond length. Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with eight equivalent Li(1)O3F2 square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and edges with six equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles are 2°. All Mn(1)-O(1) bond lengths are 1.93 Å. There is one shorter (2.36 Å) and one longer (2.53 Å) Mn(1)-F(1) bond length. O(1) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share corners with four equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2 square pyramids, edges with three equivalent F(1)Li4Mn2 octahedra, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 11-86°. F(1) is bonded to four equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with eight equivalent O(1)Li3Mn2 square pyramids, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with six equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 2°.