The material structure described by K3Fe(CN)6 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second K site, K(2) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one C(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one C(3) atom. is represented by the CIF card [CIF]
data_K3Fe(CN)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.538
_cell_length_b   7.112
_cell_length_c   8.433
_cell_angle_alpha   72.826
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   603.837
_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  0.272  0.501  0.875  1.0
  K  K1  1  0.772  0.499  0.625  1.0
  K  K2  1  0.728  0.499  0.125  1.0
  K  K3  1  0.228  0.501  0.375  1.0
  K  K4  1  0.000  0.000  0.500  1.0
  K  K5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  C  C8  1  0.836  0.119  0.972  1.0
  C  C9  1  0.336  0.881  0.528  1.0
  C  C10  1  0.164  0.881  0.028  1.0
  C  C11  1  0.664  0.119  0.472  1.0
  C  C12  1  0.052  0.183  0.794  1.0
  C  C13  1  0.552  0.817  0.706  1.0
  C  C14  1  0.948  0.817  0.206  1.0
  C  C15  1  0.448  0.183  0.294  1.0
  C  C16  1  0.055  0.183  0.113  1.0
  C  C17  1  0.555  0.817  0.387  1.0
  C  C18  1  0.945  0.817  0.887  1.0
  C  C19  1  0.445  0.183  0.613  1.0
  N  N20  1  0.736  0.198  0.952  1.0
  N  N21  1  0.236  0.802  0.548  1.0
  N  N22  1  0.264  0.802  0.048  1.0
  N  N23  1  0.764  0.198  0.452  1.0
  N  N24  1  0.083  0.293  0.666  1.0
  N  N25  1  0.583  0.707  0.834  1.0
  N  N26  1  0.917  0.707  0.334  1.0
  N  N27  1  0.417  0.293  0.166  1.0
  N  N28  1  0.089  0.294  0.184  1.0
  N  N29  1  0.589  0.706  0.316  1.0
  N  N30  1  0.911  0.706  0.816  1.0
  N  N31  1  0.411  0.294  0.684  1.0
[/CIF]
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The material structure described by K3Fe(CN)6 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second K site, K(2) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one C(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one C(3) atom. is represented by the CIF card [CIF]
data_K3Fe(CN)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.538
_cell_length_b   7.112
_cell_length_c   8.433
_cell_angle_alpha   72.826
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   603.837
_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  0.272  0.501  0.875  1.0
  K  K1  1  0.772  0.499  0.625  1.0
  K  K2  1  0.728  0.499  0.125  1.0
  K  K3  1  0.228  0.501  0.375  1.0
  K  K4  1  0.000  0.000  0.500  1.0
  K  K5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  C  C8  1  0.836  0.119  0.972  1.0
  C  C9  1  0.336  0.881  0.528  1.0
  C  C10  1  0.164  0.881  0.028  1.0
  C  C11  1  0.664  0.119  0.472  1.0
  C  C12  1  0.052  0.183  0.794  1.0
  C  C13  1  0.552  0.817  0.706  1.0
  C  C14  1  0.948  0.817  0.206  1.0
  C  C15  1  0.448  0.183  0.294  1.0
  C  C16  1  0.055  0.183  0.113  1.0
  C  C17  1  0.555  0.817  0.387  1.0
  C  C18  1  0.945  0.817  0.887  1.0
  C  C19  1  0.445  0.183  0.613  1.0
  N  N20  1  0.736  0.198  0.952  1.0
  N  N21  1  0.236  0.802  0.548  1.0
  N  N22  1  0.264  0.802  0.048  1.0
  N  N23  1  0.764  0.198  0.452  1.0
  N  N24  1  0.083  0.293  0.666  1.0
  N  N25  1  0.583  0.707  0.834  1.0
  N  N26  1  0.917  0.707  0.334  1.0
  N  N27  1  0.417  0.293  0.166  1.0
  N  N28  1  0.089  0.294  0.184  1.0
  N  N29  1  0.589  0.706  0.316  1.0
  N  N30  1  0.911  0.706  0.816  1.0
  N  N31  1  0.411  0.294  0.684  1.0
[/CIF]
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