LiFeF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 trigonal bipyramids that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-69°. 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 and corners with six equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms.
LiFeF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 trigonal bipyramids that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-69°. The Li(1)-F(3) bond length is 2.01 Å. Both Li(1)-F(1) bond lengths are 1.96 Å. Both Li(1)-F(2) bond lengths are 1.96 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 and corners with six equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. Both Fe(1)-F(1) bond lengths are 1.76 Å. Both Fe(1)-F(2) bond lengths are 1.77 Å. Both Fe(1)-F(3) bond lengths are 2.02 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms.