The crystal structure described by BaFe2S3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(2) and eight equivalent S(1) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Fe(1) atoms. In the second S site, S(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BaFe2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.930
_cell_length_c   5.165
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.677
_symmetry_Int_Tables_number   1
_cell_volume   242.952
_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  0.683  0.317  0.250  1.0
  Ba  Ba1  1  0.317  0.683  0.750  1.0
  Fe  Fe2  1  0.145  0.145  0.000  1.0
  Fe  Fe3  1  0.855  0.855  0.000  1.0
  Fe  Fe4  1  0.855  0.855  0.500  1.0
  Fe  Fe5  1  0.145  0.145  0.500  1.0
  S  S6  1  0.819  0.600  0.750  1.0
  S  S7  1  0.181  0.400  0.250  1.0
  S  S8  1  0.600  0.819  0.250  1.0
  S  S9  1  0.400  0.181  0.750  1.0
  S  S10  1  0.890  0.110  0.750  1.0
  S  S11  1  0.110  0.890  0.250  1.0
[/CIF]
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The crystal structure described by BaFe2S3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(2) and eight equivalent S(1) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Fe(1) atoms. In the second S site, S(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BaFe2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.930
_cell_length_c   5.165
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.677
_symmetry_Int_Tables_number   1
_cell_volume   242.952
_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  0.683  0.317  0.250  1.0
  Ba  Ba1  1  0.317  0.683  0.750  1.0
  Fe  Fe2  1  0.145  0.145  0.000  1.0
  Fe  Fe3  1  0.855  0.855  0.000  1.0
  Fe  Fe4  1  0.855  0.855  0.500  1.0
  Fe  Fe5  1  0.145  0.145  0.500  1.0
  S  S6  1  0.819  0.600  0.750  1.0
  S  S7  1  0.181  0.400  0.250  1.0
  S  S8  1  0.600  0.819  0.250  1.0
  S  S9  1  0.400  0.181  0.750  1.0
  S  S10  1  0.890  0.110  0.750  1.0
  S  S11  1  0.110  0.890  0.250  1.0
[/CIF]
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