Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. O(1) is bonded to one Li(2), one Li(3), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 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 Li(3), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom.
Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. Both Li(1)-F(1) bond lengths are 2.10 Å. All Li(1)-F(2) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. Both Li(2)-O(1) bond lengths are 2.11 Å. All Li(2)-F(2) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(3)-O(1) bond length is 1.98 Å. The Li(3)-F(1) bond length is 1.98 Å. Both Li(3)-F(2) bond lengths are 1.96 Å. Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. Both Fe(1)-O(1) bond lengths are 1.90 Å. Both Fe(1)-F(1) bond lengths are 2.12 Å. Both Fe(1)-F(2) bond lengths are 2.04 Å. O(1) is bonded to one Li(2), one Li(3), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 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 Li(3), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom.