LiFeF3 is pyrite-derived structured and crystallizes in the orthorhombic Pbcm space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form distorted 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 54-73°. 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 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 64°. There are three 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. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms.
LiFeF3 is pyrite-derived structured and crystallizes in the orthorhombic Pbcm space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form distorted 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 54-73°. The Li(1)-F(1) bond length is 1.93 Å. The Li(1)-F(3) bond length is 1.96 Å. Both Li(1)-F(2) bond lengths are 1.99 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 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 64°. Both Fe(1)-F(1) bond lengths are 2.07 Å. Both Fe(1)-F(2) bond lengths are 2.17 Å. Both Fe(1)-F(3) bond lengths are 2.09 Å. There are three 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. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms.