LiCuF4 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(1) and three equivalent F(4) atoms. Cu(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 2-28°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded to three equivalent Li(1) and one Cu(1) atom to form distorted corner-sharing FLi3Cu tetrahedra.
LiCuF4 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(1) and three equivalent F(4) atoms. Both Li(1)-F(1) bond lengths are 2.15 Å. There is one shorter (1.94 Å) and two longer (2.47 Å) Li(1)-F(4) bond lengths. Cu(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 2-28°. The Cu(1)-F(1) bond length is 1.88 Å. The Cu(1)-F(4) bond length is 1.91 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) Cu(1)-F(2) bond length. Both Cu(1)-F(3) bond lengths are 1.88 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded to three equivalent Li(1) and one Cu(1) atom to form distorted corner-sharing FLi3Cu tetrahedra.