LiCu2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(1)F6 octahedra and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms.
LiCu2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(1)F6 octahedra and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Li(1)-F(1) bond lengths are 2.01 Å. All Li(1)-F(2) bond lengths are 1.99 Å. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Both Cu(1)-F(1) bond lengths are 1.94 Å. There are two shorter (1.92 Å) and two longer (1.97 Å) Cu(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms.