The compound described by BaS3 crystallizes in the orthorhombic P2_12_12 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(2), four equivalent S(1), and four equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one S(2) atom to form a mixture of edge, face, and corner-sharing SBa4S square pyramids. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ba(1), one S(1), and one S(3) atom. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one S(2) atom to form a mixture of edge, face, and corner-sharing SBa4S trigonal bipyramids. is represented by the CIF file [CIF]
data_BaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.091
_cell_length_b   8.552
_cell_length_c   10.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.053
_cell_formula_units_Z   4
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  0.013  0.500  0.000  1.0
  Ba  Ba1  1  0.987  0.000  0.500  1.0
  Ba  Ba2  1  0.028  0.000  0.000  1.0
  Ba  Ba3  1  0.972  0.500  0.500  1.0
  S  S4  1  0.469  0.245  0.491  1.0
  S  S5  1  0.410  0.190  0.292  1.0
  S  S6  1  0.531  0.255  0.991  1.0
  S  S7  1  0.410  0.810  0.708  1.0
  S  S8  1  0.590  0.690  0.208  1.0
  S  S9  1  0.980  0.750  0.248  1.0
  S  S10  1  0.020  0.250  0.252  1.0
  S  S11  1  0.980  0.250  0.752  1.0
  S  S12  1  0.531  0.745  0.009  1.0
  S  S13  1  0.020  0.750  0.748  1.0
  S  S14  1  0.469  0.755  0.509  1.0
  S  S15  1  0.590  0.310  0.792  1.0
[/CIF]
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The compound described by BaS3 crystallizes in the orthorhombic P2_12_12 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(2), four equivalent S(1), and four equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one S(2) atom to form a mixture of edge, face, and corner-sharing SBa4S square pyramids. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ba(1), one S(1), and one S(3) atom. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one S(2) atom to form a mixture of edge, face, and corner-sharing SBa4S trigonal bipyramids. is represented by the CIF file [CIF]
data_BaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.091
_cell_length_b   8.552
_cell_length_c   10.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.053
_cell_formula_units_Z   4
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  0.013  0.500  0.000  1.0
  Ba  Ba1  1  0.987  0.000  0.500  1.0
  Ba  Ba2  1  0.028  0.000  0.000  1.0
  Ba  Ba3  1  0.972  0.500  0.500  1.0
  S  S4  1  0.469  0.245  0.491  1.0
  S  S5  1  0.410  0.190  0.292  1.0
  S  S6  1  0.531  0.255  0.991  1.0
  S  S7  1  0.410  0.810  0.708  1.0
  S  S8  1  0.590  0.690  0.208  1.0
  S  S9  1  0.980  0.750  0.248  1.0
  S  S10  1  0.020  0.250  0.252  1.0
  S  S11  1  0.980  0.250  0.752  1.0
  S  S12  1  0.531  0.745  0.009  1.0
  S  S13  1  0.020  0.750  0.748  1.0
  S  S14  1  0.469  0.755  0.509  1.0
  S  S15  1  0.590  0.310  0.792  1.0
[/CIF]
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