LiCoCuF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Co(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Co(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 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 46-50°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Co(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. 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), one Co(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Cu(1) atom.
LiCoCuF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Co(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Co(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Both Li(1)-F(1) bond lengths are 1.98 Å. Both Li(1)-F(2) bond lengths are 2.13 Å. Both Li(1)-F(3) bond lengths are 2.12 Å. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 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 46-50°. Both Co(1)-F(1) bond lengths are 1.95 Å. Both Co(1)-F(2) bond lengths are 2.02 Å. Both Co(1)-F(3) bond lengths are 1.87 Å. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Co(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. Both Cu(1)-F(1) bond lengths are 2.11 Å. Both Cu(1)-F(2) bond lengths are 1.92 Å. Both Cu(1)-F(3) bond lengths are 2.09 Å. 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), one Co(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Cu(1) atom.