The compound described by Ba2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(2), and four equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SBa5Zn octahedra. The corner-sharing octahedral tilt angles range from 23-55°. In the second S site, S(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SBa5Zn octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_Ba2ZnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.281
_cell_length_b   8.878
_cell_length_c   17.174
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.739
_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  0.750  0.752  0.956  1.0
  Ba  Ba1  1  0.750  0.252  0.544  1.0
  Ba  Ba2  1  0.250  0.248  0.044  1.0
  Ba  Ba3  1  0.250  0.748  0.456  1.0
  Ba  Ba4  1  0.250  0.581  0.713  1.0
  Ba  Ba5  1  0.250  0.081  0.787  1.0
  Ba  Ba6  1  0.750  0.419  0.287  1.0
  Ba  Ba7  1  0.750  0.919  0.213  1.0
  Zn  Zn8  1  0.750  0.364  0.865  1.0
  Zn  Zn9  1  0.750  0.864  0.635  1.0
  Zn  Zn10  1  0.250  0.636  0.135  1.0
  Zn  Zn11  1  0.250  0.136  0.365  1.0
  S  S12  1  0.750  0.320  0.730  1.0
  S  S13  1  0.750  0.820  0.770  1.0
  S  S14  1  0.250  0.680  0.270  1.0
  S  S15  1  0.250  0.180  0.230  1.0
  S  S16  1  0.750  0.131  0.928  1.0
  S  S17  1  0.750  0.631  0.572  1.0
  S  S18  1  0.250  0.869  0.072  1.0
  S  S19  1  0.250  0.369  0.428  1.0
  S  S20  1  0.250  0.491  0.898  1.0
  S  S21  1  0.250  0.991  0.602  1.0
  S  S22  1  0.750  0.509  0.102  1.0
  S  S23  1  0.750  0.009  0.398  1.0
[/CIF]
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The compound described by Ba2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(2), and four equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SBa5Zn octahedra. The corner-sharing octahedral tilt angles range from 23-55°. In the second S site, S(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SBa5Zn octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_Ba2ZnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.281
_cell_length_b   8.878
_cell_length_c   17.174
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.739
_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  0.750  0.752  0.956  1.0
  Ba  Ba1  1  0.750  0.252  0.544  1.0
  Ba  Ba2  1  0.250  0.248  0.044  1.0
  Ba  Ba3  1  0.250  0.748  0.456  1.0
  Ba  Ba4  1  0.250  0.581  0.713  1.0
  Ba  Ba5  1  0.250  0.081  0.787  1.0
  Ba  Ba6  1  0.750  0.419  0.287  1.0
  Ba  Ba7  1  0.750  0.919  0.213  1.0
  Zn  Zn8  1  0.750  0.364  0.865  1.0
  Zn  Zn9  1  0.750  0.864  0.635  1.0
  Zn  Zn10  1  0.250  0.636  0.135  1.0
  Zn  Zn11  1  0.250  0.136  0.365  1.0
  S  S12  1  0.750  0.320  0.730  1.0
  S  S13  1  0.750  0.820  0.770  1.0
  S  S14  1  0.250  0.680  0.270  1.0
  S  S15  1  0.250  0.180  0.230  1.0
  S  S16  1  0.750  0.131  0.928  1.0
  S  S17  1  0.750  0.631  0.572  1.0
  S  S18  1  0.250  0.869  0.072  1.0
  S  S19  1  0.250  0.369  0.428  1.0
  S  S20  1  0.250  0.491  0.898  1.0
  S  S21  1  0.250  0.991  0.602  1.0
  S  S22  1  0.750  0.509  0.102  1.0
  S  S23  1  0.750  0.009  0.398  1.0
[/CIF]
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