The compound described by BaFe2S2O crystallizes in the orthorhombic Pmmn space group. Ba(1) is bonded in a distorted water-like geometry to six equivalent S(1) and two equivalent O(1) atoms. Fe(1) is bonded to three equivalent S(1) and one O(1) atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Fe(1) atoms. O(1) is bonded to two equivalent Ba(1) and two equivalent Fe(1) atoms to form corner-sharing OBa2Fe2 tetrahedra. is represented by the CIF file [CIF]
data_BaFe2S2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.112
_cell_length_b   6.689
_cell_length_c   9.844
_cell_angle_alpha   90.002
_cell_angle_beta   89.997
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.812
_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  0.500  0.026  0.500  1.0
  Ba  Ba1  1  0.000  0.974  1.000  1.0
  Fe  Fe2  1  0.500  0.378  0.834  1.0
  Fe  Fe3  1  1.000  0.622  0.334  1.0
  Fe  Fe4  1  0.500  0.378  0.166  1.0
  Fe  Fe5  1  0.000  0.622  0.666  1.0
  S  S6  1  0.500  0.732  0.211  1.0
  S  S7  1  0.500  0.732  0.789  1.0
  S  S8  1  0.000  0.268  0.711  1.0
  S  S9  1  1.000  0.268  0.289  1.0
  O  O10  1  0.500  0.224  1.000  1.0
  O  O11  1  1.000  0.776  0.500  1.0
[/CIF]
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The compound described by BaFe2S2O crystallizes in the orthorhombic Pmmn space group. Ba(1) is bonded in a distorted water-like geometry to six equivalent S(1) and two equivalent O(1) atoms. Fe(1) is bonded to three equivalent S(1) and one O(1) atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Fe(1) atoms. O(1) is bonded to two equivalent Ba(1) and two equivalent Fe(1) atoms to form corner-sharing OBa2Fe2 tetrahedra. is represented by the CIF file [CIF]
data_BaFe2S2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.112
_cell_length_b   6.689
_cell_length_c   9.844
_cell_angle_alpha   90.002
_cell_angle_beta   89.997
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.812
_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  0.500  0.026  0.500  1.0
  Ba  Ba1  1  0.000  0.974  1.000  1.0
  Fe  Fe2  1  0.500  0.378  0.834  1.0
  Fe  Fe3  1  1.000  0.622  0.334  1.0
  Fe  Fe4  1  0.500  0.378  0.166  1.0
  Fe  Fe5  1  0.000  0.622  0.666  1.0
  S  S6  1  0.500  0.732  0.211  1.0
  S  S7  1  0.500  0.732  0.789  1.0
  S  S8  1  0.000  0.268  0.711  1.0
  S  S9  1  1.000  0.268  0.289  1.0
  O  O10  1  0.500  0.224  1.000  1.0
  O  O11  1  1.000  0.776  0.500  1.0
[/CIF]
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