The compound described by K2Cu(ClF)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 9-coordinate geometry to five equivalent Cl(1) and four equivalent F(1) atoms. Cu(1) is bonded to two equivalent Cl(1) and four equivalent F(1) atoms to form distorted corner-sharing CuCl2F4 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to five equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ClK5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-18°. F(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_K2Cu(ClF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.113
_cell_length_b   8.113
_cell_length_c   6.337
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.016
_symmetry_Int_Tables_number   1
_cell_volume   300.000
_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
  K  K0  1  0.123  0.877  0.500  1.0
  K  K1  1  0.623  0.377  0.000  1.0
  K  K2  1  0.877  0.123  0.500  1.0
  K  K3  1  0.377  0.623  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.156  0.844  0.000  1.0
  Cl  Cl7  1  0.844  0.156  0.000  1.0
  Cl  Cl8  1  0.656  0.344  0.500  1.0
  Cl  Cl9  1  0.344  0.656  0.500  1.0
  F  F10  1  0.214  0.214  0.214  1.0
  F  F11  1  0.786  0.786  0.786  1.0
  F  F12  1  0.714  0.714  0.286  1.0
  F  F13  1  0.286  0.286  0.714  1.0
[/CIF]
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The compound described by K2Cu(ClF)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 9-coordinate geometry to five equivalent Cl(1) and four equivalent F(1) atoms. Cu(1) is bonded to two equivalent Cl(1) and four equivalent F(1) atoms to form distorted corner-sharing CuCl2F4 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to five equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ClK5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-18°. F(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_K2Cu(ClF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.113
_cell_length_b   8.113
_cell_length_c   6.337
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.016
_symmetry_Int_Tables_number   1
_cell_volume   300.000
_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
  K  K0  1  0.123  0.877  0.500  1.0
  K  K1  1  0.623  0.377  0.000  1.0
  K  K2  1  0.877  0.123  0.500  1.0
  K  K3  1  0.377  0.623  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cl  Cl6  1  0.156  0.844  0.000  1.0
  Cl  Cl7  1  0.844  0.156  0.000  1.0
  Cl  Cl8  1  0.656  0.344  0.500  1.0
  Cl  Cl9  1  0.344  0.656  0.500  1.0
  F  F10  1  0.214  0.214  0.214  1.0
  F  F11  1  0.786  0.786  0.786  1.0
  F  F12  1  0.714  0.714  0.286  1.0
  F  F13  1  0.286  0.286  0.714  1.0
[/CIF]
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