LiFe2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. Li(1) 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 Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, 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 Fe(2)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form FeOF3 tetrahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 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 Fe(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom.
LiFe2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. Li(1) 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 Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-F(1) bond length is 2.21 Å. There is one shorter (2.10 Å) and one longer (2.14 Å) Li(1)-F(2) bond length. There is one shorter (2.06 Å) and one longer (2.16 Å) Li(1)-F(3) bond length. There are two inequivalent Fe sites. In the first Fe site, 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 Fe(2)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. There is one shorter (1.99 Å) and one longer (2.07 Å) Fe(1)-O(1) bond length. The Fe(1)-F(2) bond length is 2.15 Å. The Fe(1)-F(3) bond length is 2.21 Å. There is one shorter (2.23 Å) and one longer (2.27 Å) Fe(1)-F(1) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form FeOF3 tetrahedra that share corners with six equivalent Li(1)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. The Fe(2)-O(1) bond length is 1.89 Å. The Fe(2)-F(1) bond length is 2.13 Å. The Fe(2)-F(2) bond length is 2.10 Å. The Fe(2)-F(3) bond length is 2.01 Å. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 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 Fe(2), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom.