The compound described by KCuF3 crystallizes in the tetragonal I4/mcm space group. K(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   6.330
_cell_length_c   6.330
_cell_angle_alpha   111.697
_cell_angle_beta   111.697
_cell_angle_gamma   105.106
_symmetry_Int_Tables_number   1
_cell_volume   194.380
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.750  0.250  0.500  1.0
  F  F5  1  0.186  0.686  0.872  1.0
  F  F6  1  0.314  0.186  0.500  1.0
  F  F7  1  0.250  0.750  0.500  1.0
  F  F8  1  0.814  0.314  0.128  1.0
  F  F9  1  0.686  0.814  0.500  1.0
[/CIF]
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The compound described by KCuF3 crystallizes in the tetragonal I4/mcm space group. K(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   6.330
_cell_length_c   6.330
_cell_angle_alpha   111.697
_cell_angle_beta   111.697
_cell_angle_gamma   105.106
_symmetry_Int_Tables_number   1
_cell_volume   194.380
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.750  0.250  0.500  1.0
  F  F5  1  0.186  0.686  0.872  1.0
  F  F6  1  0.314  0.186  0.500  1.0
  F  F7  1  0.250  0.750  0.500  1.0
  F  F8  1  0.814  0.314  0.128  1.0
  F  F9  1  0.686  0.814  0.500  1.0
[/CIF]
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