LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(6), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Mn(3)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one F(2) atom to form LiO3F tetrahedra that share  a cornercorner with one Mn(5)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(2)O3F tetrahedra,  an edgeedge with one Mn(3)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)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)O6 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 two equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O4F2 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(4)O4F2 octahedra, edges with two equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(4)O4F2 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), 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(1), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), and two equivalent Mn(4) atoms to form a mixture of edge and 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(3), and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(5), and two equivalent Mn(4) atoms.
LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(6), and one F(1) atom to form LiO3F tetrahedra that share  a cornercorner with one Mn(3)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. The Li(1)-O(2) bond length is 2.09 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(6) bond length is 2.11 Å. The Li(1)-F(1) bond length is 1.91 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one F(2) atom to form LiO3F tetrahedra that share  a cornercorner with one Mn(5)O4F2 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(1)O6 octahedra, and corners with four equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.10 Å. The Li(2)-F(2) bond length is 1.91 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Li(2)O3F tetrahedra,  an edgeedge with one Mn(3)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The Mn(1)-O(1) bond length is 2.19 Å. The Mn(1)-O(2) bond length is 2.03 Å. The Mn(1)-O(3) bond length is 2.03 Å. The Mn(1)-O(4) bond length is 2.23 Å. The Mn(1)-O(5) bond length is 1.99 Å. The Mn(1)-O(6) bond length is 1.99 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)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)O6 octahedra. The Mn(2)-O(1) bond length is 1.93 Å. The Mn(2)-O(3) bond length is 1.97 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn(2)-O(5) bond length. There is one shorter (2.23 Å) and one longer (2.25 Å) Mn(2)-F(1) bond length. 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 two equivalent Li(1)O3F tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O4F2 octahedra. Both Mn(3)-O(1) bond lengths are 1.94 Å. Both Mn(3)-O(3) bond lengths are 1.99 Å. Both Mn(3)-F(1) bond lengths are 2.25 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(4)O4F2 octahedra, edges with two equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The Mn(4)-O(2) bond length is 1.98 Å. The Mn(4)-O(4) bond length is 1.92 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn(4)-O(6) bond length. There is one shorter (2.23 Å) and one longer (2.26 Å) Mn(4)-F(2) bond length. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(4)O4F2 octahedra. Both Mn(5)-O(2) bond lengths are 1.99 Å. Both Mn(5)-O(4) bond lengths are 1.93 Å. Both Mn(5)-F(2) bond lengths are 2.25 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), 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(1), one Mn(4), and one Mn(5) atom to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), and two equivalent Mn(4) atoms to form a mixture of edge and 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(3), and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(5), and two equivalent Mn(4) atoms.