LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(3), and one F(5) atom to form LiOF5 octahedra that share  a cornercorner with one Cu(1)F5 square pyramid, edges with two equivalent Cu(2)OF5 octahedra, edges with two equivalent Cu(4)OF5 octahedra, and  an edgeedge with one Cu(1)F5 square pyramid. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(10), one F(11), one F(3), and one F(9) atom to form distorted CuF5 square pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(2)OF5 octahedra, and  an edgeedge with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with four equivalent Cu(1)F5 square pyramids,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and one F(6) atom. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form distorted CuOF5 octahedra that share  a cornercorner with one Cu(1)F5 square pyramid,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(2)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Cu(1)F5 square pyramids,  an edgeedge with one Cu(2)OF5 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. In the sixth Cu site, Cu(6) is bonded in a distorted rectangular see-saw-like geometry to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom. O(1) is bonded to one Li(1), one Cu(2), one Cu(3), and one Cu(4) atom to form OLiCu3 trigonal pyramids that share  a cornercorner with one F(3)LiCu3 trigonal pyramid and  an edgeedge with one F(3)LiCu3 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded to one Li(1), one Cu(1), one Cu(2), and one Cu(4) atom to form distorted FLiCu3 trigonal pyramids that share  a cornercorner with one O(1)LiCu3 trigonal pyramid and  an edgeedge with one O(1)LiCu3 trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(6) atom.
LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(3), and one F(5) atom to form LiOF5 octahedra that share  a cornercorner with one Cu(1)F5 square pyramid, edges with two equivalent Cu(2)OF5 octahedra, edges with two equivalent Cu(4)OF5 octahedra, and  an edgeedge with one Cu(1)F5 square pyramid. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-F(1) bond length is 2.09 Å. The Li(1)-F(11) bond length is 2.05 Å. The Li(1)-F(2) bond length is 2.08 Å. The Li(1)-F(3) bond length is 1.91 Å. The Li(1)-F(5) bond length is 2.05 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(10), one F(11), one F(3), and one F(9) atom to form distorted CuF5 square pyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(2)OF5 octahedra, and  an edgeedge with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. The Cu(1)-F(1) bond length is 1.93 Å. The Cu(1)-F(10) bond length is 2.28 Å. The Cu(1)-F(11) bond length is 1.98 Å. The Cu(1)-F(3) bond length is 1.92 Å. The Cu(1)-F(9) bond length is 1.88 Å. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with four equivalent Cu(1)F5 square pyramids,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The Cu(2)-O(1) bond length is 1.95 Å. The Cu(2)-F(1) bond length is 2.01 Å. The Cu(2)-F(11) bond length is 2.04 Å. The Cu(2)-F(3) bond length is 2.10 Å. The Cu(2)-F(8) bond length is 2.32 Å. The Cu(2)-F(9) bond length is 2.04 Å. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(4), one F(5), and one F(6) atom. The Cu(3)-O(1) bond length is 1.92 Å. The Cu(3)-F(2) bond length is 1.92 Å. The Cu(3)-F(4) bond length is 2.01 Å. The Cu(3)-F(5) bond length is 1.97 Å. The Cu(3)-F(6) bond length is 2.29 Å. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form distorted CuOF5 octahedra that share  a cornercorner with one Cu(1)F5 square pyramid,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(2)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The Cu(4)-O(1) bond length is 1.90 Å. The Cu(4)-F(2) bond length is 2.00 Å. The Cu(4)-F(3) bond length is 2.35 Å. The Cu(4)-F(4) bond length is 2.03 Å. The Cu(4)-F(5) bond length is 2.00 Å. The Cu(4)-F(7) bond length is 2.24 Å. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Cu(1)F5 square pyramids,  an edgeedge with one Cu(2)OF5 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The Cu(5)-F(10) bond length is 2.02 Å. The Cu(5)-F(4) bond length is 2.22 Å. The Cu(5)-F(6) bond length is 2.03 Å. The Cu(5)-F(7) bond length is 1.96 Å. The Cu(5)-F(8) bond length is 1.97 Å. The Cu(5)-F(9) bond length is 2.14 Å. In the sixth Cu site, Cu(6) is bonded in a distorted rectangular see-saw-like geometry to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom. The Cu(6)-F(10) bond length is 1.93 Å. The Cu(6)-F(11) bond length is 2.51 Å. The Cu(6)-F(5) bond length is 2.57 Å. The Cu(6)-F(6) bond length is 1.94 Å. The Cu(6)-F(7) bond length is 1.92 Å. The Cu(6)-F(8) bond length is 1.93 Å. O(1) is bonded to one Li(1), one Cu(2), one Cu(3), and one Cu(4) atom to form OLiCu3 trigonal pyramids that share  a cornercorner with one F(3)LiCu3 trigonal pyramid and  an edgeedge with one F(3)LiCu3 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded to one Li(1), one Cu(1), one Cu(2), and one Cu(4) atom to form distorted FLiCu3 trigonal pyramids that share  a cornercorner with one O(1)LiCu3 trigonal pyramid and  an edgeedge with one O(1)LiCu3 trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(6) atom.