LiFe2F5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with three equivalent Fe(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), and two equivalent F(2) atoms to form FeF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms.
LiFe2F5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with three equivalent Fe(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. The Li(1)-F(1) bond length is 1.83 Å. The Li(1)-F(3) bond length is 1.87 Å. Both Li(1)-F(2) bond lengths are 1.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. Both Fe(1)-F(2) bond lengths are 2.06 Å. Both Fe(1)-F(3) bond lengths are 2.08 Å. Both Fe(1)-F(4) bond lengths are 2.16 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), and two equivalent F(2) atoms to form FeF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. The Fe(2)-F(1) bond length is 1.88 Å. The Fe(2)-F(4) bond length is 2.03 Å. Both Fe(2)-F(2) bond lengths are 2.02 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms.