The crystal structure described by Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted face, corner, and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-75°. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form edge-sharing OCu4 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Cu2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   5.224
_cell_length_c   13.959
_cell_angle_alpha   88.362
_cell_angle_beta   88.362
_cell_angle_gamma   60.537
_symmetry_Int_Tables_number   1
_cell_volume   331.509
_cell_formula_units_Z   6
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  0.046  0.939  0.652  1.0
  Cu  Cu1  1  0.939  0.046  0.152  1.0
  Cu  Cu2  1  0.417  0.310  0.817  1.0
  Cu  Cu3  1  0.364  0.332  0.515  1.0
  Cu  Cu4  1  0.310  0.417  0.317  1.0
  Cu  Cu5  1  0.332  0.364  0.015  1.0
  Cu  Cu6  1  0.668  0.636  0.985  1.0
  Cu  Cu7  1  0.690  0.583  0.683  1.0
  Cu  Cu8  1  0.636  0.668  0.485  1.0
  Cu  Cu9  1  0.583  0.690  0.183  1.0
  Cu  Cu10  1  0.061  0.954  0.848  1.0
  Cu  Cu11  1  0.954  0.061  0.348  1.0
  O  O12  1  0.377  0.608  0.912  1.0
  O  O13  1  0.608  0.377  0.412  1.0
  O  O14  1  0.392  0.623  0.588  1.0
  O  O15  1  0.623  0.392  0.088  1.0
  O  O16  1  0.775  0.225  0.750  1.0
  O  O17  1  0.225  0.775  0.250  1.0
  F  F18  1  0.019  0.628  0.737  1.0
  F  F19  1  0.628  0.019  0.237  1.0
  F  F20  1  0.732  0.940  0.918  1.0
  F  F21  1  0.940  0.732  0.418  1.0
  F  F22  1  0.687  0.905  0.586  1.0
  F  F23  1  0.905  0.687  0.086  1.0
  F  F24  1  0.095  0.313  0.914  1.0
  F  F25  1  0.313  0.095  0.414  1.0
  F  F26  1  0.060  0.268  0.582  1.0
  F  F27  1  0.268  0.060  0.082  1.0
  F  F28  1  0.372  0.981  0.763  1.0
  F  F29  1  0.981  0.372  0.263  1.0
[/CIF]
.
The crystal structure described by Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted face, corner, and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one F(2), one F(3), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-75°. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form edge-sharing OCu4 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Cu2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.224
_cell_length_b   5.224
_cell_length_c   13.959
_cell_angle_alpha   88.362
_cell_angle_beta   88.362
_cell_angle_gamma   60.537
_symmetry_Int_Tables_number   1
_cell_volume   331.509
_cell_formula_units_Z   6
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  0.046  0.939  0.652  1.0
  Cu  Cu1  1  0.939  0.046  0.152  1.0
  Cu  Cu2  1  0.417  0.310  0.817  1.0
  Cu  Cu3  1  0.364  0.332  0.515  1.0
  Cu  Cu4  1  0.310  0.417  0.317  1.0
  Cu  Cu5  1  0.332  0.364  0.015  1.0
  Cu  Cu6  1  0.668  0.636  0.985  1.0
  Cu  Cu7  1  0.690  0.583  0.683  1.0
  Cu  Cu8  1  0.636  0.668  0.485  1.0
  Cu  Cu9  1  0.583  0.690  0.183  1.0
  Cu  Cu10  1  0.061  0.954  0.848  1.0
  Cu  Cu11  1  0.954  0.061  0.348  1.0
  O  O12  1  0.377  0.608  0.912  1.0
  O  O13  1  0.608  0.377  0.412  1.0
  O  O14  1  0.392  0.623  0.588  1.0
  O  O15  1  0.623  0.392  0.088  1.0
  O  O16  1  0.775  0.225  0.750  1.0
  O  O17  1  0.225  0.775  0.250  1.0
  F  F18  1  0.019  0.628  0.737  1.0
  F  F19  1  0.628  0.019  0.237  1.0
  F  F20  1  0.732  0.940  0.918  1.0
  F  F21  1  0.940  0.732  0.418  1.0
  F  F22  1  0.687  0.905  0.586  1.0
  F  F23  1  0.905  0.687  0.086  1.0
  F  F24  1  0.095  0.313  0.914  1.0
  F  F25  1  0.313  0.095  0.414  1.0
  F  F26  1  0.060  0.268  0.582  1.0
  F  F27  1  0.268  0.060  0.082  1.0
  F  F28  1  0.372  0.981  0.763  1.0
  F  F29  1  0.981  0.372  0.263  1.0
[/CIF]
.