LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. 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(2) atoms to form MnO2F4 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form MnOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. O(1) is bonded to one Li(2), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom.
LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. Both Li(1)-F(1) bond lengths are 2.06 Å. All Li(1)-F(2) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. Both Li(2)-O(1) bond lengths are 2.05 Å. All Li(2)-F(2) bond lengths are 2.24 Å. 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(2) atoms to form MnO2F4 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. Both Mn(1)-O(1) bond lengths are 2.04 Å. Both Mn(1)-F(1) bond lengths are 2.29 Å. Both Mn(1)-F(2) bond lengths are 2.25 Å. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form MnOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. The Mn(2)-O(1) bond length is 1.96 Å. The Mn(2)-F(1) bond length is 2.10 Å. Both Mn(2)-F(2) bond lengths are 2.09 Å. O(1) is bonded to one Li(2), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom.