The material structure described by K3FeSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Fe(1) is bonded to one K(1), one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted edge-sharing FeKSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 1-coordinate geometry to two equivalent K(2), two equivalent K(3), three equivalent K(1), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a 8-coordinate geometry to two equivalent K(1), two equivalent K(3), three equivalent K(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_K3FeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.969
_cell_length_b   8.053
_cell_length_c   10.541
_cell_angle_alpha   52.505
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   873.387
_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  0.190  0.129  0.583  1.0
  K  K1  1  0.081  0.648  0.607  1.0
  K  K2  1  0.626  0.375  0.476  1.0
  K  K3  1  0.374  0.625  0.524  1.0
  K  K4  1  0.874  0.375  0.976  1.0
  K  K5  1  0.581  0.352  0.893  1.0
  K  K6  1  0.126  0.625  0.024  1.0
  K  K7  1  0.919  0.352  0.393  1.0
  K  K8  1  0.310  0.129  0.083  1.0
  K  K9  1  0.419  0.648  0.107  1.0
  K  K10  1  0.810  0.871  0.417  1.0
  K  K11  1  0.690  0.871  0.917  1.0
  Fe  Fe12  1  0.440  0.937  0.662  1.0
  Fe  Fe13  1  0.940  0.063  0.838  1.0
  Fe  Fe14  1  0.560  0.063  0.338  1.0
  Fe  Fe15  1  0.060  0.937  0.162  1.0
  Se  Se16  1  0.612  0.849  0.623  1.0
  Se  Se17  1  0.451  0.128  0.763  1.0
  Se  Se18  1  0.825  0.352  0.685  1.0
  Se  Se19  1  0.388  0.151  0.377  1.0
  Se  Se20  1  0.112  0.151  0.877  1.0
  Se  Se21  1  0.175  0.648  0.315  1.0
  Se  Se22  1  0.549  0.872  0.237  1.0
  Se  Se23  1  0.325  0.648  0.815  1.0
  Se  Se24  1  0.888  0.849  0.123  1.0
  Se  Se25  1  0.951  0.872  0.737  1.0
  Se  Se26  1  0.049  0.128  0.263  1.0
  Se  Se27  1  0.675  0.352  0.185  1.0
[/CIF]
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The material structure described by K3FeSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent Se(1), two equivalent Se(3), and three equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Fe(1) is bonded to one K(1), one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted edge-sharing FeKSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 1-coordinate geometry to two equivalent K(2), two equivalent K(3), three equivalent K(1), and one Fe(1) atom. In the third Se site, Se(3) is bonded in a 8-coordinate geometry to two equivalent K(1), two equivalent K(3), three equivalent K(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_K3FeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.969
_cell_length_b   8.053
_cell_length_c   10.541
_cell_angle_alpha   52.505
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   873.387
_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  0.190  0.129  0.583  1.0
  K  K1  1  0.081  0.648  0.607  1.0
  K  K2  1  0.626  0.375  0.476  1.0
  K  K3  1  0.374  0.625  0.524  1.0
  K  K4  1  0.874  0.375  0.976  1.0
  K  K5  1  0.581  0.352  0.893  1.0
  K  K6  1  0.126  0.625  0.024  1.0
  K  K7  1  0.919  0.352  0.393  1.0
  K  K8  1  0.310  0.129  0.083  1.0
  K  K9  1  0.419  0.648  0.107  1.0
  K  K10  1  0.810  0.871  0.417  1.0
  K  K11  1  0.690  0.871  0.917  1.0
  Fe  Fe12  1  0.440  0.937  0.662  1.0
  Fe  Fe13  1  0.940  0.063  0.838  1.0
  Fe  Fe14  1  0.560  0.063  0.338  1.0
  Fe  Fe15  1  0.060  0.937  0.162  1.0
  Se  Se16  1  0.612  0.849  0.623  1.0
  Se  Se17  1  0.451  0.128  0.763  1.0
  Se  Se18  1  0.825  0.352  0.685  1.0
  Se  Se19  1  0.388  0.151  0.377  1.0
  Se  Se20  1  0.112  0.151  0.877  1.0
  Se  Se21  1  0.175  0.648  0.315  1.0
  Se  Se22  1  0.549  0.872  0.237  1.0
  Se  Se23  1  0.325  0.648  0.815  1.0
  Se  Se24  1  0.888  0.849  0.123  1.0
  Se  Se25  1  0.951  0.872  0.737  1.0
  Se  Se26  1  0.049  0.128  0.263  1.0
  Se  Se27  1  0.675  0.352  0.185  1.0
[/CIF]
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