LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form LiF6 octahedra that share corners with eight equivalent Fe(1)F6 octahedra and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with eight equivalent Li(1)F6 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms.
LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form LiF6 octahedra that share corners with eight equivalent Fe(1)F6 octahedra and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Li(1)-F(2) bond length is 2.02 Å. The Li(1)-F(3) bond length is 2.03 Å. All Li(1)-F(1) bond lengths are 2.00 Å. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with eight equivalent Li(1)F6 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both Fe(1)-F(1) bond lengths are 1.88 Å. Both Fe(1)-F(2) bond lengths are 1.99 Å. Both Fe(1)-F(3) bond lengths are 1.99 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms.