Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(5) atoms to form LiO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(3), and one F(4) atom to form FeO2F2 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. There are five 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 Li(3) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom.
Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(5) atoms to form LiO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. Both Li(1)-O(1) bond lengths are 2.12 Å. The Li(1)-F(1) bond length is 1.96 Å. The Li(1)-F(3) bond length is 2.19 Å. Both Li(1)-F(5) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Li(2)-F(1) bond length is 1.88 Å. The Li(2)-F(2) bond length is 1.97 Å. Both Li(2)-F(5) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The Li(3)-O(1) bond length is 2.06 Å. The Li(3)-F(1) bond length is 1.94 Å. The Li(3)-F(2) bond length is 2.03 Å. The Li(3)-F(3) bond length is 2.14 Å. The Li(3)-F(4) bond length is 2.15 Å. The Li(3)-F(5) bond length is 2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(3), and one F(4) atom to form FeO2F2 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. Both Fe(1)-O(1) bond lengths are 1.83 Å. The Fe(1)-F(3) bond length is 1.93 Å. The Fe(1)-F(4) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. Both Fe(2)-O(1) bond lengths are 1.90 Å. The Fe(2)-F(2) bond length is 2.00 Å. The Fe(2)-F(4) bond length is 2.15 Å. Both Fe(2)-F(5) bond lengths are 2.04 Å. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. There are five 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 Li(3) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom.