The compound described by Cu2OF2 crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(4) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(4) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one F(2), and one F(3) atom. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(1), one O(2), one F(2), and one F(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom to form distorted corner-sharing OCu4 tetrahedra. In the second O site, O(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom to form distorted corner-sharing OCu4 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Cu(1) and one Cu(2) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Cu(3) and one Cu(4) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Cu(3) and one Cu(4) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Cu(1) and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   6.048
_cell_length_c   5.752
_cell_angle_alpha   71.756
_cell_angle_beta   71.319
_cell_angle_gamma   108.900
_symmetry_Int_Tables_number   1
_cell_volume   157.404
_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  0.501  0.002  0.997  1.0
  Cu  Cu1  1  0.502  0.002  0.497  1.0
  Cu  Cu2  1  0.502  0.502  0.498  1.0
  Cu  Cu3  1  0.002  0.502  0.498  1.0
  O  O4  1  0.624  0.250  0.628  1.0
  O  O5  1  0.381  0.753  0.366  1.0
  F  F6  1  0.633  0.262  0.115  1.0
  F  F7  1  0.881  0.766  0.372  1.0
  F  F8  1  0.122  0.238  0.626  1.0
  F  F9  1  0.368  0.742  0.879  1.0
[/CIF]
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The compound described by Cu2OF2 crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(4) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one F(1), and one F(4) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one F(2), and one F(3) atom. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(1), one O(2), one F(2), and one F(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom to form distorted corner-sharing OCu4 tetrahedra. In the second O site, O(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom to form distorted corner-sharing OCu4 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Cu(1) and one Cu(2) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Cu(3) and one Cu(4) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Cu(3) and one Cu(4) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Cu(1) and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   6.048
_cell_length_c   5.752
_cell_angle_alpha   71.756
_cell_angle_beta   71.319
_cell_angle_gamma   108.900
_symmetry_Int_Tables_number   1
_cell_volume   157.404
_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  0.501  0.002  0.997  1.0
  Cu  Cu1  1  0.502  0.002  0.497  1.0
  Cu  Cu2  1  0.502  0.502  0.498  1.0
  Cu  Cu3  1  0.002  0.502  0.498  1.0
  O  O4  1  0.624  0.250  0.628  1.0
  O  O5  1  0.381  0.753  0.366  1.0
  F  F6  1  0.633  0.262  0.115  1.0
  F  F7  1  0.881  0.766  0.372  1.0
  F  F8  1  0.122  0.238  0.626  1.0
  F  F9  1  0.368  0.742  0.879  1.0
[/CIF]
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