The compound described by Cs2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a distorted q6 geometry to four equivalent F(2) and five equivalent F(1) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(1) is bonded in a distorted single-bond geometry to five equivalent Cs(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cs2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.319
_cell_length_b   4.319
_cell_length_c   7.695
_cell_angle_alpha   106.299
_cell_angle_beta   106.299
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.781
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.354  0.354  0.709  1.0
  Cs  Cs1  1  0.646  0.646  0.291  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.134  0.134  0.268  1.0
  F  F4  1  0.866  0.866  0.732  1.0
  F  F5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by Cs2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a distorted q6 geometry to four equivalent F(2) and five equivalent F(1) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(1) is bonded in a distorted single-bond geometry to five equivalent Cs(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cs2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.319
_cell_length_b   4.319
_cell_length_c   7.695
_cell_angle_alpha   106.299
_cell_angle_beta   106.299
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.781
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.354  0.354  0.709  1.0
  Cs  Cs1  1  0.646  0.646  0.291  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.134  0.134  0.268  1.0
  F  F4  1  0.866  0.866  0.732  1.0
  F  F5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.500  0.000  0.000  1.0
[/CIF]
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