The material described by Ba2S3 crystallizes in the tetragonal I4_1md space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one S(1) atom. In the second S site, S(2) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing SBa6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ba2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.153
_cell_length_b   9.153
_cell_length_c   9.153
_cell_angle_alpha   141.109
_cell_angle_beta   141.109
_cell_angle_gamma   56.174
_symmetry_Int_Tables_number   1
_cell_volume   299.959
_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  0.954  0.954  0.000  1.0
  Ba  Ba1  1  0.704  0.204  0.500  1.0
  Ba  Ba2  1  0.550  0.550  0.000  1.0
  Ba  Ba3  1  0.300  0.800  0.500  1.0
  S  S4  1  0.142  0.969  0.827  1.0
  S  S5  1  0.719  0.392  0.327  1.0
  S  S6  1  0.065  0.392  0.673  1.0
  S  S7  1  0.142  0.315  0.173  1.0
  S  S8  1  0.499  0.999  0.500  1.0
  S  S9  1  0.749  0.749  0.000  1.0
[/CIF]
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The material described by Ba2S3 crystallizes in the tetragonal I4_1md space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one S(1) atom. In the second S site, S(2) is bonded to three equivalent Ba(1) and three equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing SBa6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ba2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.153
_cell_length_b   9.153
_cell_length_c   9.153
_cell_angle_alpha   141.109
_cell_angle_beta   141.109
_cell_angle_gamma   56.174
_symmetry_Int_Tables_number   1
_cell_volume   299.959
_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  0.954  0.954  0.000  1.0
  Ba  Ba1  1  0.704  0.204  0.500  1.0
  Ba  Ba2  1  0.550  0.550  0.000  1.0
  Ba  Ba3  1  0.300  0.800  0.500  1.0
  S  S4  1  0.142  0.969  0.827  1.0
  S  S5  1  0.719  0.392  0.327  1.0
  S  S6  1  0.065  0.392  0.673  1.0
  S  S7  1  0.142  0.315  0.173  1.0
  S  S8  1  0.499  0.999  0.500  1.0
  S  S9  1  0.749  0.749  0.000  1.0
[/CIF]
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