LiCuF3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form corner-sharing LiF4 tetrahedra. Cu(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. There are three 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 trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Cu(1) atoms.
LiCuF3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form corner-sharing LiF4 tetrahedra. The Li(1)-F(1) bond length is 1.85 Å. The Li(1)-F(3) bond length is 1.96 Å. There is one shorter (1.85 Å) and one longer (1.88 Å) Li(1)-F(2) bond length. Cu(1) is bonded in a 5-coordinate geometry to one F(2), two equivalent F(1), and two equivalent F(3) atoms. The Cu(1)-F(2) bond length is 1.87 Å. There is one shorter (1.88 Å) and one longer (2.16 Å) Cu(1)-F(1) bond length. There is one shorter (1.96 Å) and one longer (1.98 Å) Cu(1)-F(3) bond length. There are three 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 trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Cu(1) atoms.