LiFeF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 27-62°. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) 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 27-62°. There are four 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 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 T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom.
LiFeF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 27-62°. The Li(1)-F(1) bond length is 2.22 Å. The Li(1)-F(2) bond length is 2.08 Å. There is one shorter (1.91 Å) and one longer (2.27 Å) Li(1)-F(3) bond length. There is one shorter (1.92 Å) and one longer (2.07 Å) Li(1)-F(4) bond length. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) 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 27-62°. The Fe(1)-F(3) bond length is 1.88 Å. The Fe(1)-F(4) bond length is 1.88 Å. There is one shorter (2.01 Å) and one longer (2.09 Å) Fe(1)-F(1) bond length. There is one shorter (1.98 Å) and one longer (2.15 Å) Fe(1)-F(2) bond length. There are four 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 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 T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom.