Li2CuF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(5), two equivalent F(2), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(4), and three equivalent F(5) atoms. Cu(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are five 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 Cu(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one Cu(1) atom to form corner-sharing FLi3Cu tetrahedra. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1) and three equivalent Li(2) atoms.
Li2CuF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(5), two equivalent F(2), and two equivalent F(3) atoms. The Li(1)-F(1) bond length is 1.94 Å. The Li(1)-F(5) bond length is 1.85 Å. There is one shorter (2.17 Å) and one longer (2.55 Å) Li(1)-F(2) bond length. There is one shorter (2.09 Å) and one longer (2.18 Å) Li(1)-F(3) bond length. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(4), and three equivalent F(5) atoms. The Li(2)-F(3) bond length is 2.22 Å. There is one shorter (2.07 Å) and one longer (2.46 Å) Li(2)-F(4) bond length. There are a spread of Li(2)-F(5) bond distances ranging from 1.93-2.48 Å. Cu(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 55°. The Cu(1)-F(3) bond length is 1.81 Å. The Cu(1)-F(4) bond length is 1.79 Å. There is one shorter (1.82 Å) and one longer (2.34 Å) Cu(1)-F(1) bond length. There is one shorter (1.80 Å) and one longer (2.43 Å) Cu(1)-F(2) bond length. There are five 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 Cu(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one Cu(1) atom to form corner-sharing FLi3Cu tetrahedra. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1) and three equivalent Li(2) atoms.