The material structure described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(10), one F(8), and one F(9) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(2), one F(3), and one F(9) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(11), one F(3), and one F(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF5 octahedra that share corners with four equivalent Cu(4)OF5 octahedra and corners with two equivalent Cu(5)F5 square pyramids. The corner-sharing octahedral tilt angles range from 44-48°. 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 CuOF5 octahedra that share corners with four equivalent Cu(3)OF5 octahedra and  an edgeedge with one Cu(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 44-48°. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), and one F(8) atom to form a mixture of distorted corner and edge-sharing CuF5 square pyramids. The corner-sharing octahedral tilt angles range from 55-61°. In the sixth Cu site, Cu(6) is bonded in a 5-coordinate geometry to one F(10), one F(5), one F(6), one F(7), and one F(8) atom. O(1) is bonded in a trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. 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 trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a 3-coordinate 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 Li(1), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Cu(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.418
_cell_length_b   4.623
_cell_length_c   9.278
_cell_angle_alpha   92.338
_cell_angle_beta   94.374
_cell_angle_gamma   87.034
_symmetry_Int_Tables_number   1
_cell_volume   231.238
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.246  0.243  0.881  1.0
  Cu  Cu1  1  0.957  0.956  0.026  1.0
  Cu  Cu2  1  0.489  0.652  0.064  1.0
  Cu  Cu3  1  0.341  0.987  0.336  1.0
  Cu  Cu4  1  0.824  0.495  0.332  1.0
  Cu  Cu5  1  0.183  0.513  0.637  1.0
  Cu  Cu6  1  0.685  0.020  0.652  1.0
  O  O7  1  0.550  0.708  0.257  1.0
  F  F8  1  0.265  0.141  0.075  1.0
  F  F9  1  0.051  0.778  0.257  1.0
  F  F10  1  0.770  0.292  0.092  1.0
  F  F11  1  0.122  0.288  0.413  1.0
  F  F12  1  0.619  0.211  0.417  1.0
  F  F13  1  0.393  0.808  0.584  1.0
  F  F14  1  0.889  0.723  0.567  1.0
  F  F15  1  0.464  0.309  0.736  1.0
  F  F16  1  0.185  0.656  0.926  1.0
  F  F17  1  0.980  0.226  0.725  1.0
  F  F18  1  0.674  0.814  0.914  1.0
[/CIF]
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The material structure described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(10), one F(8), and one F(9) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(2), one F(3), and one F(9) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(11), one F(3), and one F(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF5 octahedra that share corners with four equivalent Cu(4)OF5 octahedra and corners with two equivalent Cu(5)F5 square pyramids. The corner-sharing octahedral tilt angles range from 44-48°. 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 CuOF5 octahedra that share corners with four equivalent Cu(3)OF5 octahedra and  an edgeedge with one Cu(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 44-48°. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), and one F(8) atom to form a mixture of distorted corner and edge-sharing CuF5 square pyramids. The corner-sharing octahedral tilt angles range from 55-61°. In the sixth Cu site, Cu(6) is bonded in a 5-coordinate geometry to one F(10), one F(5), one F(6), one F(7), and one F(8) atom. O(1) is bonded in a trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. 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 trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a 3-coordinate 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 Li(1), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Cu(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.418
_cell_length_b   4.623
_cell_length_c   9.278
_cell_angle_alpha   92.338
_cell_angle_beta   94.374
_cell_angle_gamma   87.034
_symmetry_Int_Tables_number   1
_cell_volume   231.238
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.246  0.243  0.881  1.0
  Cu  Cu1  1  0.957  0.956  0.026  1.0
  Cu  Cu2  1  0.489  0.652  0.064  1.0
  Cu  Cu3  1  0.341  0.987  0.336  1.0
  Cu  Cu4  1  0.824  0.495  0.332  1.0
  Cu  Cu5  1  0.183  0.513  0.637  1.0
  Cu  Cu6  1  0.685  0.020  0.652  1.0
  O  O7  1  0.550  0.708  0.257  1.0
  F  F8  1  0.265  0.141  0.075  1.0
  F  F9  1  0.051  0.778  0.257  1.0
  F  F10  1  0.770  0.292  0.092  1.0
  F  F11  1  0.122  0.288  0.413  1.0
  F  F12  1  0.619  0.211  0.417  1.0
  F  F13  1  0.393  0.808  0.584  1.0
  F  F14  1  0.889  0.723  0.567  1.0
  F  F15  1  0.464  0.309  0.736  1.0
  F  F16  1  0.185  0.656  0.926  1.0
  F  F17  1  0.980  0.226  0.725  1.0
  F  F18  1  0.674  0.814  0.914  1.0
[/CIF]
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