Li2CuF4 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. 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 Cu(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(1) and one Cu(1) atom to form a mixture of corner and edge-sharing FLi4Cu square pyramids. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Cu(1) atoms.
Li2CuF4 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(1)-F(2) bond lengths are 2.12 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Li(1)-F(1) bond lengths. 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 Cu(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-F(1) bond lengths are 1.96 Å. There are two shorter (1.94 Å) and two longer (2.21 Å) Cu(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(1) and one Cu(1) atom to form a mixture of corner and edge-sharing FLi4Cu square pyramids. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Cu(1) atoms.