The material structure described by La2Fe2O3Se2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent O(2) atoms. Fe(1) is bonded in a distorted linear geometry to four equivalent Se(1) and two equivalent O(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. is represented by the CIF file [CIF]
data_La2Fe2Se2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.122
_cell_length_b   4.122
_cell_length_c   9.927
_cell_angle_alpha   78.020
_cell_angle_beta   78.021
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   161.209
_cell_formula_units_Z   1
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
  La  La0  1  0.314  0.314  0.373  1.0
  La  La1  1  0.686  0.686  0.627  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Se  Se4  1  0.902  0.902  0.196  1.0
  Se  Se5  1  0.098  0.098  0.804  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by La2Fe2O3Se2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent O(2) atoms. Fe(1) is bonded in a distorted linear geometry to four equivalent Se(1) and two equivalent O(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. is represented by the CIF file [CIF]
data_La2Fe2Se2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.122
_cell_length_b   4.122
_cell_length_c   9.927
_cell_angle_alpha   78.020
_cell_angle_beta   78.021
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   161.209
_cell_formula_units_Z   1
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
  La  La0  1  0.314  0.314  0.373  1.0
  La  La1  1  0.686  0.686  0.627  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Se  Se4  1  0.902  0.902  0.196  1.0
  Se  Se5  1  0.098  0.098  0.804  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.750  0.250  0.500  1.0
[/CIF]
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