LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with six equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. 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.
LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with six equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-64°. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(2) bond length is 2.09 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-F(1) bond length is 1.92 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The Mn(1)-O(1) bond length is 2.18 Å. Both Mn(1)-O(2) bond lengths are 1.98 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn(1)-O(3) bond length. The Mn(1)-F(1) bond length is 2.32 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. Both Mn(2)-O(1) bond lengths are 1.93 Å. Both Mn(2)-O(2) bond lengths are 2.00 Å. Both Mn(2)-F(1) bond lengths are 2.23 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. Both Mn(3)-O(1) bond lengths are 1.93 Å. Both Mn(3)-O(3) bond lengths are 2.00 Å. Both Mn(3)-F(1) bond lengths are 2.24 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. 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.