The material described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(1), one F(2), and one F(9) atom. 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 edge-sharing CuF5 trigonal bipyramids. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(3), one F(8), and one F(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF4 square pyramids that share corners with four equivalent Cu(4)OF4 square pyramids and  an edgeedge with one Cu(6)F6 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(4), one F(5), and one F(7) atom to form distorted CuOF4 square pyramids that share corners with two equivalent Cu(6)F6 octahedra and corners with four equivalent Cu(3)OF4 square pyramids. The corner-sharing octahedral tilt angles range from 52-57°. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one F(10), one F(4), one F(6), one F(7), and one F(8) atom. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Cu(4)OF4 square pyramids,  an edgeedge with one Cu(3)OF4 square pyramid, and  an edgeedge with one Cu(1)F5 trigonal bipyramid. O(1) is bonded in a distorted T-shaped geometry to one Li(1), 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 trigonal planar 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 in a bent 120 degrees geometry to one Cu(1) and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate 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 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 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 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(2) 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 distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. is represented by the CIF file [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   4.629
_cell_length_c   9.264
_cell_angle_alpha   88.633
_cell_angle_beta   90.139
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   231.146
_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  0.326  0.768  0.123  1.0
  Cu  Cu1  1  0.984  0.006  0.976  1.0
  Cu  Cu2  1  0.520  0.437  0.956  1.0
  Cu  Cu3  1  0.345  0.007  0.362  1.0
  Cu  Cu4  1  0.819  0.537  0.348  1.0
  Cu  Cu5  1  0.158  0.499  0.659  1.0
  Cu  Cu6  1  0.664  0.003  0.663  1.0
  O  O7  1  0.560  0.753  0.276  1.0
  F  F8  1  0.291  0.169  0.059  1.0
  F  F9  1  0.072  0.806  0.264  1.0
  F  F10  1  0.791  0.293  0.070  1.0
  F  F11  1  0.109  0.302  0.419  1.0
  F  F12  1  0.614  0.237  0.436  1.0
  F  F13  1  0.370  0.808  0.589  1.0
  F  F14  1  0.875  0.711  0.581  1.0
  F  F15  1  0.446  0.299  0.745  1.0
  F  F16  1  0.201  0.681  0.931  1.0
  F  F17  1  0.947  0.206  0.748  1.0
  F  F18  1  0.694  0.796  0.904  1.0
[/CIF]
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The material described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(1), one F(2), and one F(9) atom. 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 edge-sharing CuF5 trigonal bipyramids. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(3), one F(8), and one F(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF4 square pyramids that share corners with four equivalent Cu(4)OF4 square pyramids and  an edgeedge with one Cu(6)F6 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(4), one F(5), and one F(7) atom to form distorted CuOF4 square pyramids that share corners with two equivalent Cu(6)F6 octahedra and corners with four equivalent Cu(3)OF4 square pyramids. The corner-sharing octahedral tilt angles range from 52-57°. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one F(10), one F(4), one F(6), one F(7), and one F(8) atom. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Cu(4)OF4 square pyramids,  an edgeedge with one Cu(3)OF4 square pyramid, and  an edgeedge with one Cu(1)F5 trigonal bipyramid. O(1) is bonded in a distorted T-shaped geometry to one Li(1), 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 trigonal planar 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 in a bent 120 degrees geometry to one Cu(1) and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate 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 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 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 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(2) 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 distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. is represented by the CIF file [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   4.629
_cell_length_c   9.264
_cell_angle_alpha   88.633
_cell_angle_beta   90.139
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   231.146
_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  0.326  0.768  0.123  1.0
  Cu  Cu1  1  0.984  0.006  0.976  1.0
  Cu  Cu2  1  0.520  0.437  0.956  1.0
  Cu  Cu3  1  0.345  0.007  0.362  1.0
  Cu  Cu4  1  0.819  0.537  0.348  1.0
  Cu  Cu5  1  0.158  0.499  0.659  1.0
  Cu  Cu6  1  0.664  0.003  0.663  1.0
  O  O7  1  0.560  0.753  0.276  1.0
  F  F8  1  0.291  0.169  0.059  1.0
  F  F9  1  0.072  0.806  0.264  1.0
  F  F10  1  0.791  0.293  0.070  1.0
  F  F11  1  0.109  0.302  0.419  1.0
  F  F12  1  0.614  0.237  0.436  1.0
  F  F13  1  0.370  0.808  0.589  1.0
  F  F14  1  0.875  0.711  0.581  1.0
  F  F15  1  0.446  0.299  0.745  1.0
  F  F16  1  0.201  0.681  0.931  1.0
  F  F17  1  0.947  0.206  0.748  1.0
  F  F18  1  0.694  0.796  0.904  1.0
[/CIF]
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