The compound described by KFeF4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 7-coordinate geometry to one F(3) and six equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent K(1) and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FK3Fe tetrahedra. In the second F site, F(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one K(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_KFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.949
_cell_length_b   6.327
_cell_length_c   7.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.183
_symmetry_Int_Tables_number   1
_cell_volume   181.602
_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  0.729  0.458  0.750  1.0
  K  K1  1  0.271  0.542  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.153  0.305  0.553  1.0
  F  F5  1  0.847  0.695  0.447  1.0
  F  F6  1  0.847  0.695  0.053  1.0
  F  F7  1  0.153  0.305  0.947  1.0
  F  F8  1  0.500  0.000  0.000  1.0
  F  F9  1  0.500  0.000  0.500  1.0
  F  F10  1  0.959  0.918  0.750  1.0
  F  F11  1  0.041  0.082  0.250  1.0
[/CIF]
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The compound described by KFeF4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 7-coordinate geometry to one F(3) and six equivalent F(1) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent K(1) and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FK3Fe tetrahedra. In the second F site, F(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one K(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_KFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.949
_cell_length_b   6.327
_cell_length_c   7.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.183
_symmetry_Int_Tables_number   1
_cell_volume   181.602
_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  0.729  0.458  0.750  1.0
  K  K1  1  0.271  0.542  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.153  0.305  0.553  1.0
  F  F5  1  0.847  0.695  0.447  1.0
  F  F6  1  0.847  0.695  0.053  1.0
  F  F7  1  0.153  0.305  0.947  1.0
  F  F8  1  0.500  0.000  0.000  1.0
  F  F9  1  0.500  0.000  0.500  1.0
  F  F10  1  0.959  0.918  0.750  1.0
  F  F11  1  0.041  0.082  0.250  1.0
[/CIF]
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