The compound described by BaTeS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(1) atoms. Te(1) is bonded in a distorted trigonal non-coplanar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1) and one Te(1) atom to form a mixture of distorted corner and edge-sharing SBa3Te trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Te(1) atom to form a mixture of distorted corner and edge-sharing SBa3Te trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.986
_cell_length_b   7.565
_cell_length_c   11.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   585.350
_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  0.250  0.756  0.914  1.0
  Ba  Ba1  1  0.750  0.244  0.086  1.0
  Ba  Ba2  1  0.250  0.256  0.586  1.0
  Ba  Ba3  1  0.750  0.744  0.414  1.0
  Te  Te4  1  0.250  0.020  0.255  1.0
  Te  Te5  1  0.750  0.980  0.745  1.0
  Te  Te6  1  0.250  0.520  0.245  1.0
  Te  Te7  1  0.750  0.480  0.755  1.0
  S  S8  1  0.488  0.122  0.841  1.0
  S  S9  1  0.988  0.878  0.159  1.0
  S  S10  1  0.012  0.622  0.659  1.0
  S  S11  1  0.512  0.378  0.341  1.0
  S  S12  1  0.512  0.878  0.159  1.0
  S  S13  1  0.012  0.122  0.841  1.0
  S  S14  1  0.988  0.378  0.341  1.0
  S  S15  1  0.488  0.622  0.659  1.0
  S  S16  1  0.750  0.627  0.943  1.0
  S  S17  1  0.250  0.373  0.057  1.0
  S  S18  1  0.750  0.127  0.557  1.0
  S  S19  1  0.250  0.873  0.443  1.0
[/CIF]
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The compound described by BaTeS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(2) and six equivalent S(1) atoms. Te(1) is bonded in a distorted trigonal non-coplanar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1) and one Te(1) atom to form a mixture of distorted corner and edge-sharing SBa3Te trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Te(1) atom to form a mixture of distorted corner and edge-sharing SBa3Te trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.986
_cell_length_b   7.565
_cell_length_c   11.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   585.350
_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  0.250  0.756  0.914  1.0
  Ba  Ba1  1  0.750  0.244  0.086  1.0
  Ba  Ba2  1  0.250  0.256  0.586  1.0
  Ba  Ba3  1  0.750  0.744  0.414  1.0
  Te  Te4  1  0.250  0.020  0.255  1.0
  Te  Te5  1  0.750  0.980  0.745  1.0
  Te  Te6  1  0.250  0.520  0.245  1.0
  Te  Te7  1  0.750  0.480  0.755  1.0
  S  S8  1  0.488  0.122  0.841  1.0
  S  S9  1  0.988  0.878  0.159  1.0
  S  S10  1  0.012  0.622  0.659  1.0
  S  S11  1  0.512  0.378  0.341  1.0
  S  S12  1  0.512  0.878  0.159  1.0
  S  S13  1  0.012  0.122  0.841  1.0
  S  S14  1  0.988  0.378  0.341  1.0
  S  S15  1  0.488  0.622  0.659  1.0
  S  S16  1  0.750  0.627  0.943  1.0
  S  S17  1  0.250  0.373  0.057  1.0
  S  S18  1  0.750  0.127  0.557  1.0
  S  S19  1  0.250  0.873  0.443  1.0
[/CIF]
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