The material described by Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to one Cu(1) and three equivalent Cu(2) atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. F(1) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.590
_cell_length_b   6.110
_cell_length_c   5.299
_cell_angle_alpha   90.000
_cell_angle_beta   115.970
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.697
_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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.462  0.117  0.749  1.0
  Cu  Cu3  1  0.538  0.617  0.751  1.0
  Cu  Cu4  1  0.462  0.383  0.249  1.0
  Cu  Cu5  1  0.538  0.883  0.251  1.0
  O  O6  1  0.322  0.374  0.531  1.0
  O  O7  1  0.678  0.874  0.969  1.0
  O  O8  1  0.322  0.126  0.031  1.0
  O  O9  1  0.678  0.626  0.469  1.0
  F  F10  1  0.223  0.613  0.880  1.0
  F  F11  1  0.223  0.887  0.380  1.0
  F  F12  1  0.777  0.113  0.620  1.0
  F  F13  1  0.777  0.387  0.120  1.0
[/CIF]
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The material described by Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to one Cu(1) and three equivalent Cu(2) atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. F(1) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.590
_cell_length_b   6.110
_cell_length_c   5.299
_cell_angle_alpha   90.000
_cell_angle_beta   115.970
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.697
_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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.462  0.117  0.749  1.0
  Cu  Cu3  1  0.538  0.617  0.751  1.0
  Cu  Cu4  1  0.462  0.383  0.249  1.0
  Cu  Cu5  1  0.538  0.883  0.251  1.0
  O  O6  1  0.322  0.374  0.531  1.0
  O  O7  1  0.678  0.874  0.969  1.0
  O  O8  1  0.322  0.126  0.031  1.0
  O  O9  1  0.678  0.626  0.469  1.0
  F  F10  1  0.223  0.613  0.880  1.0
  F  F11  1  0.223  0.887  0.380  1.0
  F  F12  1  0.777  0.113  0.620  1.0
  F  F13  1  0.777  0.387  0.120  1.0
[/CIF]
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