LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted edge-sharing FeF6 pentagonal pyramids. 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 water-like geometry to one Li(1) and one Fe(1) atom.
LiFeF4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Both Li(1)-F(1) bond lengths are 1.95 Å. Both Li(1)-F(2) bond lengths are 2.03 Å. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted edge-sharing FeF6 pentagonal pyramids. Both Fe(1)-F(2) bond lengths are 1.87 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Fe(1)-F(1) 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 water-like geometry to one Li(1) and one Fe(1) atom.