The material described by (BaF)2Fe2Se2O crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent F(1) 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 Ba(1) and four equivalent Fe(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2Fe2Se2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.266
_cell_length_b   4.266
_cell_length_c   10.419
_cell_angle_alpha   101.815
_cell_angle_beta   101.810
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   181.482
_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
  Ba  Ba0  1  0.670  0.670  0.341  1.0
  Ba  Ba1  1  0.330  0.330  0.659  1.0
  F  F2  1  0.750  0.250  0.500  1.0
  F  F3  1  0.250  0.750  0.500  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  1.000  1.0
  O  O6  1  0.500  0.500  1.000  1.0
  Se  Se7  1  0.091  0.090  0.181  1.0
  Se  Se8  1  0.909  0.910  0.819  1.0
[/CIF]
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The material described by (BaF)2Fe2Se2O crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent F(1) 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 Ba(1) and four equivalent Fe(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2Fe2Se2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.266
_cell_length_b   4.266
_cell_length_c   10.419
_cell_angle_alpha   101.815
_cell_angle_beta   101.810
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   181.482
_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
  Ba  Ba0  1  0.670  0.670  0.341  1.0
  Ba  Ba1  1  0.330  0.330  0.659  1.0
  F  F2  1  0.750  0.250  0.500  1.0
  F  F3  1  0.250  0.750  0.500  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  1.000  1.0
  O  O6  1  0.500  0.500  1.000  1.0
  Se  Se7  1  0.091  0.090  0.181  1.0
  Se  Se8  1  0.909  0.910  0.819  1.0
[/CIF]
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