Li2FeO2F crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with three equivalent Li(1)O4F2 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-86°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O4F square pyramids, edges with two equivalent Fe(1)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. F(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms.
Li2FeO2F crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. There is one shorter (2.07 Å) and one longer (2.18 Å) Li(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.28 Å) Li(1)-O(2) bond length. There is one shorter (2.03 Å) and one longer (2.09 Å) Li(1)-F(1) bond length. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with three equivalent Li(1)O4F2 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-86°. There is one shorter (2.06 Å) and one longer (2.11 Å) Li(2)-O(1) bond length. There is one shorter (2.03 Å) and one longer (2.09 Å) Li(2)-O(2) bond length. The Li(2)-F(1) bond length is 2.05 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O4F square pyramids, edges with two equivalent Fe(1)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. There is one shorter (1.93 Å) and one longer (2.01 Å) Fe(1)-O(1) bond length. There is one shorter (1.93 Å) and one longer (1.97 Å) Fe(1)-O(2) bond length. There is one shorter (2.25 Å) and one longer (2.26 Å) Fe(1)-F(1) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. F(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms.