The material structure described by KFeCl4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(5), one Cl(7), two equivalent Cl(6), and two equivalent Cl(8) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to one Cl(1), one Cl(2), one Cl(3), and one Cl(7) atom. In the second Fe site, Fe(2) is bonded in a tetrahedral geometry to one Cl(4), one Cl(5), one Cl(6), and one Cl(8) atom. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent K(2) and one Fe(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one Fe(1) atom. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Fe(2) atom. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Fe(2) atom. In the sixth Cl site, Cl(6) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Fe(2) atom. In the seventh Cl site, Cl(7) is bonded in a distorted bent 150 degrees geometry to one K(1) and one Fe(1) atom. In the eighth Cl site, Cl(8) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_KFeCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.371
_cell_length_b   7.354
_cell_length_c   9.266
_cell_angle_alpha   85.453
_cell_angle_beta   89.999
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   704.458
_cell_formula_units_Z   4
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  0.086  0.422  0.050  1.0
  K  K1  1  0.586  0.578  0.950  1.0
  K  K2  1  0.696  0.072  0.445  1.0
  K  K3  1  0.196  0.928  0.555  1.0
  Fe  Fe4  1  0.941  0.510  0.566  1.0
  Fe  Fe5  1  0.441  0.490  0.434  1.0
  Fe  Fe6  1  0.844  0.992  0.934  1.0
  Fe  Fe7  1  0.344  0.008  0.066  1.0
  Cl  Cl8  1  0.612  0.465  0.295  1.0
  Cl  Cl9  1  0.422  0.223  0.558  1.0
  Cl  Cl10  1  0.972  0.291  0.421  1.0
  Cl  Cl11  1  0.472  0.709  0.579  1.0
  Cl  Cl12  1  0.176  0.032  0.209  1.0
  Cl  Cl13  1  0.676  0.968  0.791  1.0
  Cl  Cl14  1  0.520  0.934  0.186  1.0
  Cl  Cl15  1  0.020  0.066  0.814  1.0
  Cl  Cl16  1  0.310  0.793  0.917  1.0
  Cl  Cl17  1  0.766  0.444  0.693  1.0
  Cl  Cl18  1  0.364  0.276  0.944  1.0
  Cl  Cl19  1  0.864  0.724  0.056  1.0
  Cl  Cl20  1  0.810  0.207  0.083  1.0
  Cl  Cl21  1  0.112  0.535  0.705  1.0
  Cl  Cl22  1  0.267  0.556  0.307  1.0
  Cl  Cl23  1  0.922  0.777  0.442  1.0
[/CIF]
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The material structure described by KFeCl4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(5), one Cl(7), two equivalent Cl(6), and two equivalent Cl(8) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to one Cl(1), one Cl(2), one Cl(3), and one Cl(7) atom. In the second Fe site, Fe(2) is bonded in a tetrahedral geometry to one Cl(4), one Cl(5), one Cl(6), and one Cl(8) atom. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent K(2) and one Fe(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one Fe(1) atom. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Fe(2) atom. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Fe(2) atom. In the sixth Cl site, Cl(6) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Fe(2) atom. In the seventh Cl site, Cl(7) is bonded in a distorted bent 150 degrees geometry to one K(1) and one Fe(1) atom. In the eighth Cl site, Cl(8) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_KFeCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.371
_cell_length_b   7.354
_cell_length_c   9.266
_cell_angle_alpha   85.453
_cell_angle_beta   89.999
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   704.458
_cell_formula_units_Z   4
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  0.086  0.422  0.050  1.0
  K  K1  1  0.586  0.578  0.950  1.0
  K  K2  1  0.696  0.072  0.445  1.0
  K  K3  1  0.196  0.928  0.555  1.0
  Fe  Fe4  1  0.941  0.510  0.566  1.0
  Fe  Fe5  1  0.441  0.490  0.434  1.0
  Fe  Fe6  1  0.844  0.992  0.934  1.0
  Fe  Fe7  1  0.344  0.008  0.066  1.0
  Cl  Cl8  1  0.612  0.465  0.295  1.0
  Cl  Cl9  1  0.422  0.223  0.558  1.0
  Cl  Cl10  1  0.972  0.291  0.421  1.0
  Cl  Cl11  1  0.472  0.709  0.579  1.0
  Cl  Cl12  1  0.176  0.032  0.209  1.0
  Cl  Cl13  1  0.676  0.968  0.791  1.0
  Cl  Cl14  1  0.520  0.934  0.186  1.0
  Cl  Cl15  1  0.020  0.066  0.814  1.0
  Cl  Cl16  1  0.310  0.793  0.917  1.0
  Cl  Cl17  1  0.766  0.444  0.693  1.0
  Cl  Cl18  1  0.364  0.276  0.944  1.0
  Cl  Cl19  1  0.864  0.724  0.056  1.0
  Cl  Cl20  1  0.810  0.207  0.083  1.0
  Cl  Cl21  1  0.112  0.535  0.705  1.0
  Cl  Cl22  1  0.267  0.556  0.307  1.0
  Cl  Cl23  1  0.922  0.777  0.442  1.0
[/CIF]
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