The compound described by BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Fe(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.568
_cell_length_b   7.568
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.769
_symmetry_Int_Tables_number   1
_cell_volume   301.161
_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
  Ba  Ba0  1  0.314  0.686  0.750  1.0
  Ba  Ba1  1  0.686  0.314  0.250  1.0
  Fe  Fe2  1  0.139  0.139  0.000  1.0
  Fe  Fe3  1  0.139  0.139  0.500  1.0
  Fe  Fe4  1  0.861  0.861  0.000  1.0
  Fe  Fe5  1  0.861  0.861  0.500  1.0
  Se  Se6  1  0.866  0.134  0.750  1.0
  Se  Se7  1  0.134  0.866  0.250  1.0
  Se  Se8  1  0.410  0.171  0.750  1.0
  Se  Se9  1  0.171  0.410  0.250  1.0
  Se  Se10  1  0.590  0.829  0.250  1.0
  Se  Se11  1  0.829  0.590  0.750  1.0
[/CIF]
.
The compound described by BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Fe(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.568
_cell_length_b   7.568
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.769
_symmetry_Int_Tables_number   1
_cell_volume   301.161
_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
  Ba  Ba0  1  0.314  0.686  0.750  1.0
  Ba  Ba1  1  0.686  0.314  0.250  1.0
  Fe  Fe2  1  0.139  0.139  0.000  1.0
  Fe  Fe3  1  0.139  0.139  0.500  1.0
  Fe  Fe4  1  0.861  0.861  0.000  1.0
  Fe  Fe5  1  0.861  0.861  0.500  1.0
  Se  Se6  1  0.866  0.134  0.750  1.0
  Se  Se7  1  0.134  0.866  0.250  1.0
  Se  Se8  1  0.410  0.171  0.750  1.0
  Se  Se9  1  0.171  0.410  0.250  1.0
  Se  Se10  1  0.590  0.829  0.250  1.0
  Se  Se11  1  0.829  0.590  0.750  1.0
[/CIF]
.