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 trigonal non-coplanar geometry to one F(1), one F(2), and one F(4) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one F(2), one F(3), one F(4), and one F(5) atom. Cu(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(2) and one Cu(1) atom.
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 trigonal non-coplanar geometry to one F(1), one F(2), and one F(4) atom. The Li(1)-F(1) bond length is 1.93 Å. The Li(1)-F(2) bond length is 1.80 Å. The Li(1)-F(4) bond length is 1.91 Å. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one F(2), one F(3), one F(4), and one F(5) atom. The Li(2)-F(2) bond length is 1.83 Å. The Li(2)-F(3) bond length is 1.94 Å. The Li(2)-F(4) bond length is 1.96 Å. The Li(2)-F(5) bond length is 2.03 Å. Cu(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. The Cu(1)-F(1) bond length is 1.81 Å. The Cu(1)-F(2) bond length is 2.35 Å. The Cu(1)-F(3) bond length is 1.81 Å. The Cu(1)-F(4) bond length is 1.82 Å. The Cu(1)-F(5) bond length is 1.80 Å. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(2) and one Cu(1) atom.