The structure described by Cu4OF6 crystallizes in the triclinic P1 space group. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(10), one F(11), and one F(2) atom. In the second Cu site, Cu(2) is bonded to one O(1), one F(11), one F(12), one F(2), and one F(3) atom to form distorted corner-sharing CuOF4 square pyramids. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), and one F(5) atom to form corner-sharing CuOF4 trigonal bipyramids. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(12), one F(4), one F(7), and one F(9) atom. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one O(2), one F(3), one F(5), one F(6), one F(8), and one F(9) atom. In the sixth Cu site, Cu(6) is bonded to one O(2), one F(10), one F(5), one F(7), and one F(8) atom to form corner-sharing CuOF4 square pyramids. In the seventh Cu site, Cu(7) is bonded to one O(2), one F(11), one F(6), one F(8), and one F(9) atom to form corner-sharing CuOF4 trigonal bipyramids. In the eighth Cu site, Cu(8) is bonded in a 5-coordinate geometry to one O(2), one F(12), one F(4), one F(7), and one F(9) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Cu(5), one Cu(6), one Cu(7), and one Cu(8) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Cu(1) and one Cu(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one Cu(5) 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(8) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Cu(5) and one Cu(7) atom. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to one Cu(4), one Cu(6), and one Cu(8) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(5), one Cu(6), and one Cu(7) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Cu(4), one Cu(5), one Cu(7), and one Cu(8) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Cu(1) and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(7) atom. In the twelfth F site, F(12) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(4), and one Cu(8) atom. is represented by the CIF card [CIF]
data_Cu4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.662
_cell_length_b   7.301
_cell_length_c   5.517
_cell_angle_alpha   85.573
_cell_angle_beta   99.140
_cell_angle_gamma   121.527
_symmetry_Int_Tables_number   1
_cell_volume   259.737
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.140  0.739  0.508  1.0
  Cu  Cu1  1  0.138  0.360  0.530  1.0
  Cu  Cu2  1  0.308  0.683  0.990  1.0
  Cu  Cu3  1  0.604  0.859  0.563  1.0
  Cu  Cu4  1  0.394  0.237  0.006  1.0
  Cu  Cu5  1  0.764  0.636  0.030  1.0
  Cu  Cu6  1  0.624  0.324  0.487  1.0
  Cu  Cu7  1  0.748  0.141  0.065  1.0
  O  O8  1  0.330  0.657  0.654  1.0
  O  O9  1  0.672  0.341  0.152  1.0
  F  F10  1  0.163  0.833  0.863  1.0
  F  F11  1  0.092  0.496  0.228  1.0
  F  F12  1  0.156  0.225  0.834  1.0
  F  F13  1  0.459  0.906  0.269  1.0
  F  F14  1  0.472  0.572  0.151  1.0
  F  F15  1  0.328  0.178  0.360  1.0
  F  F16  1  0.768  0.908  0.897  1.0
  F  F17  1  0.594  0.505  0.724  1.0
  F  F18  1  0.558  0.099  0.766  1.0
  F  F19  1  0.929  0.774  0.328  1.0
  F  F20  1  0.901  0.436  0.643  1.0
  F  F21  1  0.860  0.091  0.400  1.0
[/CIF]
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The structure described by Cu4OF6 crystallizes in the triclinic P1 space group. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(10), one F(11), and one F(2) atom. In the second Cu site, Cu(2) is bonded to one O(1), one F(11), one F(12), one F(2), and one F(3) atom to form distorted corner-sharing CuOF4 square pyramids. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), and one F(5) atom to form corner-sharing CuOF4 trigonal bipyramids. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(12), one F(4), one F(7), and one F(9) atom. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one O(2), one F(3), one F(5), one F(6), one F(8), and one F(9) atom. In the sixth Cu site, Cu(6) is bonded to one O(2), one F(10), one F(5), one F(7), and one F(8) atom to form corner-sharing CuOF4 square pyramids. In the seventh Cu site, Cu(7) is bonded to one O(2), one F(11), one F(6), one F(8), and one F(9) atom to form corner-sharing CuOF4 trigonal bipyramids. In the eighth Cu site, Cu(8) is bonded in a 5-coordinate geometry to one O(2), one F(12), one F(4), one F(7), and one F(9) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the second O site, O(2) is bonded in a trigonal pyramidal geometry to one Cu(5), one Cu(6), one Cu(7), and one Cu(8) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Cu(1) and one Cu(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one Cu(5) 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(8) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Cu(5) and one Cu(7) atom. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to one Cu(4), one Cu(6), and one Cu(8) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(5), one Cu(6), and one Cu(7) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Cu(4), one Cu(5), one Cu(7), and one Cu(8) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Cu(1) and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(7) atom. In the twelfth F site, F(12) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(4), and one Cu(8) atom. is represented by the CIF card [CIF]
data_Cu4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.662
_cell_length_b   7.301
_cell_length_c   5.517
_cell_angle_alpha   85.573
_cell_angle_beta   99.140
_cell_angle_gamma   121.527
_symmetry_Int_Tables_number   1
_cell_volume   259.737
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.140  0.739  0.508  1.0
  Cu  Cu1  1  0.138  0.360  0.530  1.0
  Cu  Cu2  1  0.308  0.683  0.990  1.0
  Cu  Cu3  1  0.604  0.859  0.563  1.0
  Cu  Cu4  1  0.394  0.237  0.006  1.0
  Cu  Cu5  1  0.764  0.636  0.030  1.0
  Cu  Cu6  1  0.624  0.324  0.487  1.0
  Cu  Cu7  1  0.748  0.141  0.065  1.0
  O  O8  1  0.330  0.657  0.654  1.0
  O  O9  1  0.672  0.341  0.152  1.0
  F  F10  1  0.163  0.833  0.863  1.0
  F  F11  1  0.092  0.496  0.228  1.0
  F  F12  1  0.156  0.225  0.834  1.0
  F  F13  1  0.459  0.906  0.269  1.0
  F  F14  1  0.472  0.572  0.151  1.0
  F  F15  1  0.328  0.178  0.360  1.0
  F  F16  1  0.768  0.908  0.897  1.0
  F  F17  1  0.594  0.505  0.724  1.0
  F  F18  1  0.558  0.099  0.766  1.0
  F  F19  1  0.929  0.774  0.328  1.0
  F  F20  1  0.901  0.436  0.643  1.0
  F  F21  1  0.860  0.091  0.400  1.0
[/CIF]
.