LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 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 six equivalent Cu(1)F6 octahedra, edges with three equivalent Cu(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted CuF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Cu(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms.
LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 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 six equivalent Cu(1)F6 octahedra, edges with three equivalent Cu(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Both Li(1)-F(1) bond lengths are 2.08 Å. There are two shorter (1.92 Å) and two longer (2.09 Å) Li(1)-F(2) bond lengths. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted CuF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Cu(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. Both Cu(1)-F(1) bond lengths are 1.99 Å. There are two shorter (1.91 Å) and two longer (2.46 Å) Cu(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms.