LiCuF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c 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 four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. There are two 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 distorted trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom.
LiCuF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c 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 four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. Both Li(1)-F(1) bond lengths are 1.94 Å. There are two shorter (2.02 Å) and two longer (2.12 Å) Li(1)-F(2) bond lengths. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. Both Cu(1)-F(2) bond lengths are 1.78 Å. There are two shorter (1.78 Å) and two longer (2.19 Å) Cu(1)-F(1) bond lengths. There are two 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 distorted trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom.