LiFeF3 is Marcasite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with eight equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-72°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with eight equivalent Li(1)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form corner-sharing FLi2Fe2 tetrahedra.
LiFeF3 is Marcasite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with eight equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-72°. Both Li(1)-F(1) bond lengths are 1.97 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(1)-F(2) bond length. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with eight equivalent Li(1)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Fe(1)-F(2) bond lengths are 2.18 Å. There are two shorter (2.03 Å) and two longer (2.11 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 trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form corner-sharing FLi2Fe2 tetrahedra.