The crystal structure described by Ba2MnS3 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(3), three equivalent S(1), and three equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), and four equivalent S(3) atoms. Mn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form corner-sharing MnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 23-55°. is represented by the CIF file [CIF]
data_Ba2MnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.345
_cell_length_b   8.904
_cell_length_c   17.231
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   666.624
_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  0.757  0.956  1.0
  Ba  Ba1  1  0.750  0.743  0.456  1.0
  Ba  Ba2  1  0.250  0.257  0.544  1.0
  Ba  Ba3  1  0.750  0.243  0.044  1.0
  Ba  Ba4  1  0.250  0.417  0.286  1.0
  Ba  Ba5  1  0.750  0.583  0.714  1.0
  Ba  Ba6  1  0.250  0.917  0.214  1.0
  Ba  Ba7  1  0.750  0.083  0.786  1.0
  Mn  Mn8  1  0.750  0.128  0.367  1.0
  Mn  Mn9  1  0.750  0.628  0.133  1.0
  Mn  Mn10  1  0.250  0.872  0.633  1.0
  Mn  Mn11  1  0.250  0.372  0.867  1.0
  S  S12  1  0.250  0.005  0.399  1.0
  S  S13  1  0.750  0.995  0.601  1.0
  S  S14  1  0.250  0.505  0.101  1.0
  S  S15  1  0.750  0.495  0.899  1.0
  S  S16  1  0.250  0.130  0.927  1.0
  S  S17  1  0.750  0.870  0.073  1.0
  S  S18  1  0.250  0.630  0.573  1.0
  S  S19  1  0.750  0.179  0.229  1.0
  S  S20  1  0.250  0.321  0.729  1.0
  S  S21  1  0.750  0.679  0.271  1.0
  S  S22  1  0.250  0.821  0.771  1.0
  S  S23  1  0.750  0.370  0.427  1.0
[/CIF]
.
The crystal structure described by Ba2MnS3 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(3), three equivalent S(1), and three equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), and four equivalent S(3) atoms. Mn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form corner-sharing MnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 23-55°. is represented by the CIF file [CIF]
data_Ba2MnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.345
_cell_length_b   8.904
_cell_length_c   17.231
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   666.624
_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  0.757  0.956  1.0
  Ba  Ba1  1  0.750  0.743  0.456  1.0
  Ba  Ba2  1  0.250  0.257  0.544  1.0
  Ba  Ba3  1  0.750  0.243  0.044  1.0
  Ba  Ba4  1  0.250  0.417  0.286  1.0
  Ba  Ba5  1  0.750  0.583  0.714  1.0
  Ba  Ba6  1  0.250  0.917  0.214  1.0
  Ba  Ba7  1  0.750  0.083  0.786  1.0
  Mn  Mn8  1  0.750  0.128  0.367  1.0
  Mn  Mn9  1  0.750  0.628  0.133  1.0
  Mn  Mn10  1  0.250  0.872  0.633  1.0
  Mn  Mn11  1  0.250  0.372  0.867  1.0
  S  S12  1  0.250  0.005  0.399  1.0
  S  S13  1  0.750  0.995  0.601  1.0
  S  S14  1  0.250  0.505  0.101  1.0
  S  S15  1  0.750  0.495  0.899  1.0
  S  S16  1  0.250  0.130  0.927  1.0
  S  S17  1  0.750  0.870  0.073  1.0
  S  S18  1  0.250  0.630  0.573  1.0
  S  S19  1  0.750  0.179  0.229  1.0
  S  S20  1  0.250  0.321  0.729  1.0
  S  S21  1  0.750  0.679  0.271  1.0
  S  S22  1  0.250  0.821  0.771  1.0
  S  S23  1  0.750  0.370  0.427  1.0
[/CIF]
.