The structure described by KFeI3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one I(1), three equivalent I(2), and four equivalent I(3) atoms. Fe(1) is bonded to one I(3), two equivalent I(2), and three equivalent I(1) atoms to form edge-sharing FeI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one K(1) and three equivalent Fe(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Fe(1) atoms. In the third I site, I(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_KFeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.061
_cell_length_b   9.791
_cell_length_c   16.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.150
_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  0.560  0.172  1.0
  K  K1  1  0.250  0.440  0.828  1.0
  K  K2  1  0.750  0.060  0.328  1.0
  K  K3  1  0.250  0.940  0.672  1.0
  Fe  Fe4  1  0.750  0.852  0.952  1.0
  Fe  Fe5  1  0.250  0.148  0.048  1.0
  Fe  Fe6  1  0.750  0.352  0.548  1.0
  Fe  Fe7  1  0.250  0.648  0.452  1.0
  I  I8  1  0.250  0.515  0.589  1.0
  I  I9  1  0.750  0.485  0.411  1.0
  I  I10  1  0.250  0.015  0.911  1.0
  I  I11  1  0.750  0.985  0.089  1.0
  I  I12  1  0.250  0.688  0.001  1.0
  I  I13  1  0.750  0.312  0.999  1.0
  I  I14  1  0.250  0.188  0.499  1.0
  I  I15  1  0.750  0.812  0.501  1.0
  I  I16  1  0.750  0.735  0.801  1.0
  I  I17  1  0.250  0.265  0.199  1.0
  I  I18  1  0.750  0.235  0.699  1.0
  I  I19  1  0.250  0.765  0.301  1.0
[/CIF]
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The structure described by KFeI3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one I(1), three equivalent I(2), and four equivalent I(3) atoms. Fe(1) is bonded to one I(3), two equivalent I(2), and three equivalent I(1) atoms to form edge-sharing FeI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one K(1) and three equivalent Fe(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Fe(1) atoms. In the third I site, I(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_KFeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.061
_cell_length_b   9.791
_cell_length_c   16.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.150
_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  0.560  0.172  1.0
  K  K1  1  0.250  0.440  0.828  1.0
  K  K2  1  0.750  0.060  0.328  1.0
  K  K3  1  0.250  0.940  0.672  1.0
  Fe  Fe4  1  0.750  0.852  0.952  1.0
  Fe  Fe5  1  0.250  0.148  0.048  1.0
  Fe  Fe6  1  0.750  0.352  0.548  1.0
  Fe  Fe7  1  0.250  0.648  0.452  1.0
  I  I8  1  0.250  0.515  0.589  1.0
  I  I9  1  0.750  0.485  0.411  1.0
  I  I10  1  0.250  0.015  0.911  1.0
  I  I11  1  0.750  0.985  0.089  1.0
  I  I12  1  0.250  0.688  0.001  1.0
  I  I13  1  0.750  0.312  0.999  1.0
  I  I14  1  0.250  0.188  0.499  1.0
  I  I15  1  0.750  0.812  0.501  1.0
  I  I16  1  0.750  0.735  0.801  1.0
  I  I17  1  0.250  0.265  0.199  1.0
  I  I18  1  0.750  0.235  0.699  1.0
  I  I19  1  0.250  0.765  0.301  1.0
[/CIF]
.