Li2MnOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one Mn(2) atom.
Li2MnOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-F(2) bond length is 1.93 Å. The Li(1)-F(3) bond length is 2.52 Å. There is one shorter (1.94 Å) and one longer (2.26 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(2)-F(1) bond length is 1.97 Å. There is one shorter (1.93 Å) and one longer (2.09 Å) Li(2)-F(2) bond length. There is one shorter (1.94 Å) and one longer (2.25 Å) Li(2)-F(3) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. Both Mn(1)-O(1) bond lengths are 1.90 Å. Both Mn(1)-F(1) bond lengths are 2.00 Å. Both Mn(1)-F(3) bond lengths are 2.22 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. Both Mn(2)-O(1) bond lengths are 1.90 Å. Both Mn(2)-F(2) bond lengths are 2.04 Å. Both Mn(2)-F(3) bond lengths are 2.13 Å. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one Mn(2) atom.