The material structure described by K2(FeSe)5 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a distorted body-centered cubic geometry to two equivalent Se(2) and six equivalent Se(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Fe(2), and three equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_K2(FeSe)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.625
_cell_length_b   9.625
_cell_length_c   9.625
_cell_angle_alpha   128.849
_cell_angle_beta   128.849
_cell_angle_gamma   75.253
_symmetry_Int_Tables_number   1
_cell_volume   526.472
_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  0.380  0.807  0.187  1.0
  K  K1  1  0.807  0.620  0.427  1.0
  K  K2  1  0.193  0.380  0.573  1.0
  K  K3  1  0.620  0.193  0.813  1.0
  Fe  Fe4  1  0.948  0.650  0.099  1.0
  Fe  Fe5  1  0.350  0.449  0.298  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  Fe  Fe7  1  0.151  0.052  0.702  1.0
  Fe  Fe8  1  0.551  0.849  0.901  1.0
  Fe  Fe9  1  0.650  0.551  0.702  1.0
  Fe  Fe10  1  0.052  0.350  0.901  1.0
  Fe  Fe11  1  0.449  0.151  0.099  1.0
  Fe  Fe12  1  0.849  0.948  0.298  1.0
  Fe  Fe13  1  0.250  0.750  0.500  1.0
  Se  Se14  1  0.955  0.555  0.798  1.0
  Se  Se15  1  0.360  0.360  0.000  1.0
  Se  Se16  1  0.757  0.157  0.202  1.0
  Se  Se17  1  0.157  0.955  0.400  1.0
  Se  Se18  1  0.555  0.757  0.600  1.0
  Se  Se19  1  0.640  0.640  0.000  1.0
  Se  Se20  1  0.045  0.445  0.202  1.0
  Se  Se21  1  0.445  0.243  0.400  1.0
  Se  Se22  1  0.843  0.045  0.600  1.0
  Se  Se23  1  0.243  0.843  0.798  1.0
[/CIF]
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The material structure described by K2(FeSe)5 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a distorted body-centered cubic geometry to two equivalent Se(2) and six equivalent Se(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Fe(2), and three equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_K2(FeSe)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.625
_cell_length_b   9.625
_cell_length_c   9.625
_cell_angle_alpha   128.849
_cell_angle_beta   128.849
_cell_angle_gamma   75.253
_symmetry_Int_Tables_number   1
_cell_volume   526.472
_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  0.380  0.807  0.187  1.0
  K  K1  1  0.807  0.620  0.427  1.0
  K  K2  1  0.193  0.380  0.573  1.0
  K  K3  1  0.620  0.193  0.813  1.0
  Fe  Fe4  1  0.948  0.650  0.099  1.0
  Fe  Fe5  1  0.350  0.449  0.298  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  Fe  Fe7  1  0.151  0.052  0.702  1.0
  Fe  Fe8  1  0.551  0.849  0.901  1.0
  Fe  Fe9  1  0.650  0.551  0.702  1.0
  Fe  Fe10  1  0.052  0.350  0.901  1.0
  Fe  Fe11  1  0.449  0.151  0.099  1.0
  Fe  Fe12  1  0.849  0.948  0.298  1.0
  Fe  Fe13  1  0.250  0.750  0.500  1.0
  Se  Se14  1  0.955  0.555  0.798  1.0
  Se  Se15  1  0.360  0.360  0.000  1.0
  Se  Se16  1  0.757  0.157  0.202  1.0
  Se  Se17  1  0.157  0.955  0.400  1.0
  Se  Se18  1  0.555  0.757  0.600  1.0
  Se  Se19  1  0.640  0.640  0.000  1.0
  Se  Se20  1  0.045  0.445  0.202  1.0
  Se  Se21  1  0.445  0.243  0.400  1.0
  Se  Se22  1  0.843  0.045  0.600  1.0
  Se  Se23  1  0.243  0.843  0.798  1.0
[/CIF]
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