LiCuF4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(4); two F(1,1); and two F(2,2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(3) and two F(1,1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the second Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the second F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the fifth F site, F(3) is bonded in a trigonal planar geometry to one Li(2) and two Cu(1,1) atoms. In the sixth F site, F(4) is bonded in a trigonal planar geometry to one Li(1) and two Cu(1,1) atoms. In the seventh F site, F(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Cu(1) atoms. In the eighth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Cu(1) atoms.
LiCuF4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(4); two F(1,1); and two F(2,2) atoms. The Li(1)-F(4) bond length is 2.06 Å. There is one shorter (2.20 Å) and one longer (2.21 Å) Li(1)-F(1,1) bond length. Both Li(1)-F(2,2) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(3) and two F(1,1) atoms. The Li(2)-F(3) bond length is 2.07 Å. There is one shorter (2.22 Å) and one longer (2.23 Å) Li(2)-F(1,1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. The Cu(1)-F(1) bond length is 1.87 Å. The Cu(1)-F(2) bond length is 1.84 Å. The Cu(1)-F(3) bond length is 1.98 Å. The Cu(1)-F(4) bond length is 1.98 Å. Both Cu(1)-F(5) bond lengths are 1.89 Å. In the second Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. The Cu(1)-F(1) bond length is 1.87 Å. The Cu(1)-F(2) bond length is 1.84 Å. The Cu(1)-F(3) bond length is 1.97 Å. The Cu(1)-F(4) bond length is 1.98 Å. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu(1)-F(5) bond length. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the second F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the fifth F site, F(3) is bonded in a trigonal planar geometry to one Li(2) and two Cu(1,1) atoms. In the sixth F site, F(4) is bonded in a trigonal planar geometry to one Li(1) and two Cu(1,1) atoms. In the seventh F site, F(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Cu(1) atoms. In the eighth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Cu(1) atoms.