LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(2)O2F4 octahedra, and corners with six equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-67°. There are three 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 Li(1)OF3 tetrahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with four equivalent Mn(3)OF5 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with four equivalent Mn(3)OF5 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(3)OF5 octahedra. O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form corner-sharing OLiMn3 tetrahedra. There are three 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(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(3) atoms.
LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(2)O2F4 octahedra, and corners with six equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-67°. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-F(1) bond length is 2.09 Å. The Li(1)-F(2) bond length is 2.05 Å. The Li(1)-F(3) bond length is 2.05 Å. There are three 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 Li(1)OF3 tetrahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with four equivalent Mn(3)OF5 octahedra. Both Mn(1)-O(1) bond lengths are 2.03 Å. Both Mn(1)-F(1) bond lengths are 2.31 Å. Both Mn(1)-F(2) bond lengths are 2.33 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with four equivalent Mn(3)OF5 octahedra. Both Mn(2)-O(1) bond lengths are 2.04 Å. Both Mn(2)-F(1) bond lengths are 2.31 Å. Both Mn(2)-F(3) bond lengths are 2.32 Å. In the third Mn site, Mn(3) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(3)OF5 octahedra. The Mn(3)-O(1) bond length is 2.03 Å. The Mn(3)-F(1) bond length is 2.20 Å. There is one shorter (2.19 Å) and one longer (2.25 Å) Mn(3)-F(2) bond length. There is one shorter (2.19 Å) and one longer (2.24 Å) Mn(3)-F(3) bond length. O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form corner-sharing OLiMn3 tetrahedra. There are three 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(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(3) atoms.