The structure described by KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(6) atoms. Ba(1) is bonded in a 9-coordinate geometry to one Se(4), two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(2), one Se(3), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(4), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one K(1), two equivalent Ba(1), and two equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ba(1), and two equivalent Fe(2) atoms. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_KBa(Fe2Se3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.461
_cell_length_b   9.215
_cell_length_c   12.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.290
_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  0.000  0.751  0.673  1.0
  K  K1  1  0.000  0.249  0.173  1.0
  Ba  Ba2  1  0.500  0.752  0.326  1.0
  Ba  Ba3  1  0.500  0.248  0.826  1.0
  Fe  Fe4  1  0.748  0.890  0.998  1.0
  Fe  Fe5  1  0.252  0.110  0.498  1.0
  Fe  Fe6  1  0.255  0.611  0.002  1.0
  Fe  Fe7  1  0.745  0.389  0.502  1.0
  Fe  Fe8  1  0.745  0.611  0.002  1.0
  Fe  Fe9  1  0.255  0.389  0.502  1.0
  Fe  Fe10  1  0.252  0.890  0.998  1.0
  Fe  Fe11  1  0.748  0.110  0.498  1.0
  Se  Se12  1  0.000  0.456  0.890  1.0
  Se  Se13  1  0.000  0.544  0.390  1.0
  Se  Se14  1  0.500  0.039  0.112  1.0
  Se  Se15  1  0.500  0.961  0.612  1.0
  Se  Se16  1  0.000  0.031  0.876  1.0
  Se  Se17  1  0.000  0.969  0.376  1.0
  Se  Se18  1  0.500  0.475  0.126  1.0
  Se  Se19  1  0.500  0.525  0.626  1.0
  Se  Se20  1  0.000  0.752  0.129  1.0
  Se  Se21  1  0.000  0.248  0.629  1.0
  Se  Se22  1  0.500  0.748  0.870  1.0
  Se  Se23  1  0.500  0.252  0.370  1.0
[/CIF]
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The structure described by KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(6) atoms. Ba(1) is bonded in a 9-coordinate geometry to one Se(4), two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(2), one Se(3), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(4), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one K(1), two equivalent Ba(1), and two equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ba(1), and two equivalent Fe(2) atoms. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_KBa(Fe2Se3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.461
_cell_length_b   9.215
_cell_length_c   12.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.290
_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  0.000  0.751  0.673  1.0
  K  K1  1  0.000  0.249  0.173  1.0
  Ba  Ba2  1  0.500  0.752  0.326  1.0
  Ba  Ba3  1  0.500  0.248  0.826  1.0
  Fe  Fe4  1  0.748  0.890  0.998  1.0
  Fe  Fe5  1  0.252  0.110  0.498  1.0
  Fe  Fe6  1  0.255  0.611  0.002  1.0
  Fe  Fe7  1  0.745  0.389  0.502  1.0
  Fe  Fe8  1  0.745  0.611  0.002  1.0
  Fe  Fe9  1  0.255  0.389  0.502  1.0
  Fe  Fe10  1  0.252  0.890  0.998  1.0
  Fe  Fe11  1  0.748  0.110  0.498  1.0
  Se  Se12  1  0.000  0.456  0.890  1.0
  Se  Se13  1  0.000  0.544  0.390  1.0
  Se  Se14  1  0.500  0.039  0.112  1.0
  Se  Se15  1  0.500  0.961  0.612  1.0
  Se  Se16  1  0.000  0.031  0.876  1.0
  Se  Se17  1  0.000  0.969  0.376  1.0
  Se  Se18  1  0.500  0.475  0.126  1.0
  Se  Se19  1  0.500  0.525  0.626  1.0
  Se  Se20  1  0.000  0.752  0.129  1.0
  Se  Se21  1  0.000  0.248  0.629  1.0
  Se  Se22  1  0.500  0.748  0.870  1.0
  Se  Se23  1  0.500  0.252  0.370  1.0
[/CIF]
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