LiFeF3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. Fe(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom.
LiFeF3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(1)-F(1) bond length is 2.04 Å. Both Li(1)-F(2) bond lengths are 2.26 Å. Both Li(1)-F(3) bond lengths are 1.94 Å. Fe(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form edge-sharing FeF6 octahedra. The Fe(1)-F(3) bond length is 1.96 Å. Both Fe(1)-F(2) bond lengths are 2.10 Å. There is one shorter (2.11 Å) and two longer (2.21 Å) Fe(1)-F(1) bond lengths. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom.