LiFeF3 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one F(1) and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) 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) and two equivalent Fe(1) atoms.
LiFeF3 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one F(1) and four equivalent F(2) atoms. The Li(1)-F(1) bond length is 1.99 Å. There are two shorter (1.99 Å) and two longer (2.26 Å) Li(1)-F(2) bond lengths. Fe(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (2.02 Å) and one longer (2.07 Å) Fe(1)-F(1) bond length. There are two shorter (2.11 Å) and two longer (2.16 Å) Fe(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) 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) and two equivalent Fe(1) atoms.