LiCu2F4 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to one F(2), two equivalent F(3), and three equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Cu(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form corner-sharing FLi2Cu2 tetrahedra. In the third F site, F(3) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms.
LiCu2F4 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(1) atoms. There is one shorter (2.03 Å) and one longer (2.29 Å) Li(1)-F(2) bond length. There are two shorter (2.05 Å) and two longer (2.47 Å) Li(1)-F(1) bond lengths. Cu(1) is bonded in a 6-coordinate geometry to one F(2), two equivalent F(3), and three equivalent F(1) atoms. The Cu(1)-F(2) bond length is 2.01 Å. There is one shorter (1.99 Å) and one longer (2.39 Å) Cu(1)-F(3) bond length. There are two shorter (2.05 Å) and one longer (2.56 Å) Cu(1)-F(1) bond length. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Cu(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form corner-sharing FLi2Cu2 tetrahedra. In the third F site, F(3) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms.