LiMn2O3F is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to three equivalent O(1) and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) 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)O6 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O3F tetrahedra and edges with six equivalent Mn(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms.
LiMn2O3F is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to three equivalent O(1) and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. All Li(1)-O(1) bond lengths are 2.06 Å. The Li(1)-F(1) bond length is 1.90 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) 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)O6 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. All Mn(1)-O(1) bond lengths are 1.96 Å. Both Mn(1)-F(1) bond lengths are 2.25 Å. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O3F tetrahedra and edges with six equivalent Mn(1)O4F2 octahedra. All Mn(2)-O(1) bond lengths are 2.09 Å. O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms.