Li2MnOF3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with four equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. O(1) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two equivalent F(2)Li4Mn trigonal bipyramids, corners with two equivalent O(1)Li2Mn2 trigonal pyramids, and edges with two equivalent F(2)Li4Mn trigonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form distorted FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2 trigonal pyramids, edges with two equivalent F(2)Li4Mn trigonal bipyramids, and edges with two equivalent O(1)Li2Mn2 trigonal pyramids. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms.
Li2MnOF3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with four equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Li(1)-O(1) bond length is 2.18 Å. The Li(1)-F(3) bond length is 2.21 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Li(1)-F(1) bond length. Both Li(1)-F(2) bond lengths are 2.10 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms. The Li(2)-O(1) bond length is 1.95 Å. The Li(2)-F(3) bond length is 2.47 Å. Both Li(2)-F(1) bond lengths are 2.17 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Li(2)-F(2) bond length. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. Both Mn(1)-O(1) bond lengths are 1.88 Å. The Mn(1)-F(1) bond length is 2.17 Å. The Mn(1)-F(2) bond length is 2.27 Å. Both Mn(1)-F(3) bond lengths are 2.01 Å. O(1) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two equivalent F(2)Li4Mn trigonal bipyramids, corners with two equivalent O(1)Li2Mn2 trigonal pyramids, and edges with two equivalent F(2)Li4Mn trigonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form distorted FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2 trigonal pyramids, edges with two equivalent F(2)Li4Mn trigonal bipyramids, and edges with two equivalent O(1)Li2Mn2 trigonal pyramids. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms.