The material described by KFeCl3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one Cl(1), three equivalent Cl(2), and four equivalent Cl(3) atoms. Fe(1) is bonded to one Cl(3), two equivalent Cl(2), and three equivalent Cl(1) atoms to form edge-sharing FeCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent K(1) and two equivalent Fe(1) atoms to form distorted edge-sharing ClK3Fe2 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.891
_cell_length_b   8.862
_cell_length_c   14.296
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.969
_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  0.750  0.057  0.672  1.0
  K  K1  1  0.250  0.943  0.328  1.0
  K  K2  1  0.750  0.557  0.828  1.0
  K  K3  1  0.250  0.443  0.172  1.0
  Fe  Fe4  1  0.750  0.338  0.448  1.0
  Fe  Fe5  1  0.250  0.662  0.552  1.0
  Fe  Fe6  1  0.750  0.838  0.052  1.0
  Fe  Fe7  1  0.250  0.162  0.948  1.0
  Cl  Cl8  1  0.250  0.020  0.096  1.0
  Cl  Cl9  1  0.750  0.980  0.904  1.0
  Cl  Cl10  1  0.250  0.520  0.404  1.0
  Cl  Cl11  1  0.750  0.480  0.596  1.0
  Cl  Cl12  1  0.250  0.183  0.506  1.0
  Cl  Cl13  1  0.750  0.817  0.494  1.0
  Cl  Cl14  1  0.250  0.683  0.994  1.0
  Cl  Cl15  1  0.750  0.317  0.006  1.0
  Cl  Cl16  1  0.750  0.232  0.297  1.0
  Cl  Cl17  1  0.250  0.768  0.703  1.0
  Cl  Cl18  1  0.750  0.732  0.203  1.0
  Cl  Cl19  1  0.250  0.268  0.797  1.0
[/CIF]
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The material described by KFeCl3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one Cl(1), three equivalent Cl(2), and four equivalent Cl(3) atoms. Fe(1) is bonded to one Cl(3), two equivalent Cl(2), and three equivalent Cl(1) atoms to form edge-sharing FeCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent K(1) and two equivalent Fe(1) atoms to form distorted edge-sharing ClK3Fe2 trigonal bipyramids. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.891
_cell_length_b   8.862
_cell_length_c   14.296
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.969
_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  0.750  0.057  0.672  1.0
  K  K1  1  0.250  0.943  0.328  1.0
  K  K2  1  0.750  0.557  0.828  1.0
  K  K3  1  0.250  0.443  0.172  1.0
  Fe  Fe4  1  0.750  0.338  0.448  1.0
  Fe  Fe5  1  0.250  0.662  0.552  1.0
  Fe  Fe6  1  0.750  0.838  0.052  1.0
  Fe  Fe7  1  0.250  0.162  0.948  1.0
  Cl  Cl8  1  0.250  0.020  0.096  1.0
  Cl  Cl9  1  0.750  0.980  0.904  1.0
  Cl  Cl10  1  0.250  0.520  0.404  1.0
  Cl  Cl11  1  0.750  0.480  0.596  1.0
  Cl  Cl12  1  0.250  0.183  0.506  1.0
  Cl  Cl13  1  0.750  0.817  0.494  1.0
  Cl  Cl14  1  0.250  0.683  0.994  1.0
  Cl  Cl15  1  0.750  0.317  0.006  1.0
  Cl  Cl16  1  0.750  0.232  0.297  1.0
  Cl  Cl17  1  0.250  0.768  0.703  1.0
  Cl  Cl18  1  0.750  0.732  0.203  1.0
  Cl  Cl19  1  0.250  0.268  0.797  1.0
[/CIF]
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