Li2MnO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with four equivalent Mn(1)O4F2 octahedra, and edges with six equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Li site, Li(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with six equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the third Li site, Li(3) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(1)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. 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 Li(1)O4F2 octahedra, corners with four equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with three equivalent Li(2)O4F2 octahedra, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with five equivalent F(1)Li4Mn2 octahedra, and edges with seven equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. F(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with ten equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
Li2MnO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with four equivalent Mn(1)O4F2 octahedra, and edges with six equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. All Li(1)-O(1) bond lengths are 2.21 Å. Both Li(1)-F(1) bond lengths are 2.01 Å. In the second Li site, Li(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with six equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. All Li(2)-O(1) bond lengths are 2.20 Å. Both Li(2)-F(1) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(1)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are two shorter (2.05 Å) and two longer (2.15 Å) Li(3)-O(1) bond lengths. Both Li(3)-F(1) bond lengths are 2.27 Å. 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 Li(1)O4F2 octahedra, corners with four equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with three equivalent Li(2)O4F2 octahedra, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are two shorter (1.91 Å) and two longer (2.04 Å) Mn(1)-O(1) bond lengths. Both Mn(1)-F(1) bond lengths are 2.24 Å. O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with five equivalent F(1)Li4Mn2 octahedra, and edges with seven equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. F(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with ten equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.