Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom.
Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. Both Li(1)-F(2) bond lengths are 2.30 Å. There are two shorter (1.97 Å) and two longer (2.00 Å) Li(1)-F(1) 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 twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. Both Fe(1)-F(2) bond lengths are 1.81 Å. All Fe(1)-F(1) bond lengths are 1.92 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom.