LiFeF3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with three equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(1)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(2), and two 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 trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom.
LiFeF3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. The Li(1)-F(3) bond length is 2.03 Å. The Li(1)-F(4) bond length is 1.92 Å. The Li(1)-F(5) bond length is 1.90 Å. The Li(1)-F(6) bond length is 1.92 Å. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. The Li(2)-F(1) bond length is 1.99 Å. The Li(2)-F(2) bond length is 1.91 Å. The Li(2)-F(5) bond length is 1.91 Å. The Li(2)-F(6) bond length is 1.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with three equivalent Fe(2)F6 octahedra. The Fe(1)-F(2) bond length is 2.02 Å. The Fe(1)-F(4) bond length is 2.00 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Fe(1)-F(1) bond length. There is one shorter (2.11 Å) and one longer (2.14 Å) Fe(1)-F(3) bond length. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(1)F6 octahedra. The Fe(2)-F(1) bond length is 2.29 Å. The Fe(2)-F(2) bond length is 2.11 Å. The Fe(2)-F(3) bond length is 2.27 Å. The Fe(2)-F(4) bond length is 2.12 Å. The Fe(2)-F(5) bond length is 2.02 Å. The Fe(2)-F(6) bond length is 2.04 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(2), and two 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 trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom.