LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom.
LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. Both Li(1)-F(1) bond lengths are 2.08 Å. There are two shorter (1.98 Å) and two longer (2.24 Å) Li(1)-F(2) bond lengths. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. Both Fe(1)-F(2) bond lengths are 1.89 Å. All Fe(1)-F(1) bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom.