LiMn5O7F is Spinel-derived structured and crystallizes in the trigonal R3m 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(1)O6 octahedra and corners with nine equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-62°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, and edges with six equivalent Mn(3)O5F octahedra. In the second Mn site, Mn(2) is bonded to one O(3) and three equivalent O(2) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(3)O5F octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLiMn3 trigonal pyramids that share corners with seven equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(1)LiMn3 trigonal pyramids, and edges with two equivalent O(1)LiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(2)Mn4 tetrahedra, corners with seven equivalent O(1)LiMn3 trigonal pyramids, and edges with two equivalent O(2)Mn4 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mn(2) and three equivalent Mn(3) atoms. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(3) atoms.
LiMn5O7F is Spinel-derived structured and crystallizes in the trigonal R3m 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(1)O6 octahedra and corners with nine equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-62°. All Li(1)-O(1) bond lengths are 2.08 Å. The Li(1)-F(1) bond length is 1.90 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, and edges with six equivalent Mn(3)O5F octahedra. All Mn(1)-O(1) bond lengths are 2.10 Å. All Mn(1)-O(2) bond lengths are 2.11 Å. In the second Mn site, Mn(2) is bonded to one O(3) and three equivalent O(2) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Mn(2)-O(3) bond length is 1.99 Å. All Mn(2)-O(2) bond lengths are 2.07 Å. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Li(1)O3F tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(3)O5F octahedra. The Mn(3)-O(3) bond length is 2.12 Å. Both Mn(3)-O(1) bond lengths are 1.97 Å. Both Mn(3)-O(2) bond lengths are 2.01 Å. The Mn(3)-F(1) bond length is 2.31 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLiMn3 trigonal pyramids that share corners with seven equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(1)LiMn3 trigonal pyramids, and edges with two equivalent O(1)LiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(2)Mn4 tetrahedra, corners with seven equivalent O(1)LiMn3 trigonal pyramids, and edges with two equivalent O(2)Mn4 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mn(2) and three equivalent Mn(3) atoms. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(3) atoms.