Li2Cu2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with three equivalent Cu(1)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-58°. 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(5), one F(6), and one F(7) atom to form CuF6 octahedra that share  a cornercorner with one Cu(2)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Cu site, Cu(2) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(7) atoms to form CuF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Cu(1) and two equivalent Cu(2) atoms.
Li2Cu2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Li(1)-F(1) bond length is 1.88 Å. The Li(1)-F(2) bond length is 1.89 Å. The Li(1)-F(3) bond length is 1.93 Å. The Li(1)-F(6) bond length is 1.88 Å. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with three equivalent Cu(1)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Li(2)-F(1) bond length is 1.97 Å. The Li(2)-F(4) bond length is 1.88 Å. The Li(2)-F(5) bond length is 1.96 Å. The Li(2)-F(6) bond length is 1.90 Å. 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(5), one F(6), and one F(7) atom to form CuF6 octahedra that share  a cornercorner with one Cu(2)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. The Cu(1)-F(1) bond length is 1.95 Å. The Cu(1)-F(2) bond length is 1.92 Å. The Cu(1)-F(3) bond length is 2.01 Å. The Cu(1)-F(5) bond length is 1.97 Å. The Cu(1)-F(6) bond length is 1.92 Å. The Cu(1)-F(7) bond length is 2.06 Å. In the second Cu site, Cu(2) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(7) atoms to form CuF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. The Cu(2)-F(2) bond length is 2.13 Å. The Cu(2)-F(3) bond length is 1.97 Å. The Cu(2)-F(4) bond length is 1.84 Å. The Cu(2)-F(5) bond length is 1.96 Å. There is one shorter (2.02 Å) and one longer (2.09 Å) Cu(2)-F(7) bond length. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Cu(1) and two equivalent Cu(2) atoms.