Li2FeOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent Li(2)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. Fe(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. There are three 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(2), 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), two equivalent Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom.
Li2FeOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent Li(2)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-F(1) bond length is 2.00 Å. The Li(1)-F(2) bond length is 1.97 Å. The Li(1)-F(3) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. The Li(2)-O(1) bond length is 2.08 Å. The Li(2)-F(1) bond length is 2.09 Å. There is one shorter (2.06 Å) and one longer (2.15 Å) Li(2)-F(2) bond length. There is one shorter (2.02 Å) and one longer (2.14 Å) Li(2)-F(3) bond length. Fe(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. There is one shorter (1.88 Å) and one longer (1.90 Å) Fe(1)-O(1) bond length. The Fe(1)-F(2) bond length is 2.00 Å. The Fe(1)-F(3) bond length is 2.03 Å. There is one shorter (2.12 Å) and one longer (2.21 Å) Fe(1)-F(1) bond length. O(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. There are three 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(2), 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), two equivalent Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom.