LiMn2OF3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(2)OF5 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. 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 four equivalent Mn(2)OF5 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(2)OF5 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form distorted MnOF5 octahedra that share corners with four equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and  an edgeedge with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted corner-sharing FLiMn3 tetrahedra. 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(2) atoms.
LiMn2OF3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(2)OF5 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. The Li(1)-O(1) bond length is 1.93 Å. The Li(1)-F(1) bond length is 1.85 Å. Both Li(1)-F(2) bond lengths are 1.93 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 four equivalent Mn(2)OF5 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(2)OF5 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 55-60°. Both Mn(1)-O(1) bond lengths are 2.07 Å. Both Mn(1)-F(1) bond lengths are 2.23 Å. Both Mn(1)-F(2) bond lengths are 2.32 Å. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form distorted MnOF5 octahedra that share corners with four equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and  an edgeedge with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Mn(2)-O(1) bond length is 2.02 Å. The Mn(2)-F(1) bond length is 2.32 Å. There are two shorter (2.20 Å) and two longer (2.28 Å) Mn(2)-F(2) bond lengths. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted corner-sharing FLiMn3 tetrahedra. 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(2) atoms.