Li2Cu2F7 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(4) atoms to form distorted LiF5 square pyramids that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 55°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(6) and two equivalent F(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Cu site, Cu(2) is bonded to one F(1), one F(5), two equivalent F(3), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Cu(2) atoms.
Li2Cu2F7 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(4) atoms to form distorted LiF5 square pyramids that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 55°. The Li(1)-F(2) bond length is 2.05 Å. Both Li(1)-F(1) bond lengths are 1.96 Å. Both Li(1)-F(4) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(6) and two equivalent F(5) atoms. The Li(2)-F(6) bond length is 1.86 Å. Both Li(2)-F(5) bond lengths are 1.85 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 48°. The Cu(1)-F(3) bond length is 1.96 Å. The Cu(1)-F(4) bond length is 1.87 Å. Both Cu(1)-F(2) bond lengths are 2.00 Å. Both Cu(1)-F(6) bond lengths are 2.06 Å. In the second Cu site, Cu(2) is bonded to one F(1), one F(5), two equivalent F(3), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. The Cu(2)-F(1) bond length is 1.87 Å. The Cu(2)-F(5) bond length is 1.96 Å. Both Cu(2)-F(3) bond lengths are 2.10 Å. Both Cu(2)-F(7) bond lengths are 1.94 Å. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Cu(2) atoms.