The crystal structure described by KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Cu(1) atoms. In the second F site, F(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.953
_cell_length_b   5.773
_cell_length_c   5.773
_cell_angle_alpha   90.030
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.743
_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  0.500  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.000  0.768  0.268  1.0
  F  F5  1  0.000  0.732  0.768  1.0
  F  F6  1  0.000  0.268  0.232  1.0
  F  F7  1  0.000  0.232  0.732  1.0
  F  F8  1  0.500  0.000  0.500  1.0
  F  F9  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. K(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, and faces with eight equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Cu(1) atoms. In the second F site, F(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.953
_cell_length_b   5.773
_cell_length_c   5.773
_cell_angle_alpha   90.030
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.743
_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  0.500  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.000  0.768  0.268  1.0
  F  F5  1  0.000  0.732  0.768  1.0
  F  F6  1  0.000  0.268  0.232  1.0
  F  F7  1  0.000  0.232  0.732  1.0
  F  F8  1  0.500  0.000  0.500  1.0
  F  F9  1  0.500  0.500  0.000  1.0
[/CIF]
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