LiFe2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom.
LiFe2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Both Li(1)-F(2) bond lengths are 2.28 Å. Both Li(1)-F(4) bond lengths are 1.83 Å. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-F(1) bond length is 1.97 Å. The Fe(1)-F(4) bond length is 1.86 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Fe(1)-F(2) bond length. There is one shorter (1.95 Å) and one longer (2.04 Å) Fe(1)-F(3) bond length. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom.