LiFeF4 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom.
LiFeF4 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Both Li(1)-F(1) bond lengths are 2.09 Å. There are two shorter (1.95 Å) and two longer (2.27 Å) Li(1)-F(2) bond lengths. Fe(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. Both Fe(1)-F(2) bond lengths are 1.89 Å. There are two shorter (1.95 Å) and two longer (2.19 Å) Fe(1)-F(1) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom.