The crystal structure described by KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm 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(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second F site, F(2) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.059
_cell_length_b   4.079
_cell_length_c   4.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   67.552
_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
  Cu  Cu0  1  0.000  0.500  0.500  1.0
  F  F1  1  1.000  0.000  0.500  1.0
  F  F2  1  0.000  0.500  1.000  1.0
  F  F3  1  0.500  0.500  0.500  1.0
  K  K4  1  0.500  1.000  1.000  1.0
[/CIF]
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The crystal structure described by KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm 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(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second F site, F(2) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, edge, and corner-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_KCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.059
_cell_length_b   4.079
_cell_length_c   4.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   67.552
_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
  Cu  Cu0  1  0.000  0.500  0.500  1.0
  F  F1  1  1.000  0.000  0.500  1.0
  F  F2  1  0.000  0.500  1.000  1.0
  F  F3  1  0.500  0.500  0.500  1.0
  K  K4  1  0.500  1.000  1.000  1.0
[/CIF]
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