The material described by BaS4O13 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SO4 tetrahedra. In the second S site, S(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form distorted corner-sharing SO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to one Ba(1) and one S(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one S(1) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent S(1) atoms. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. is represented by the CIF card [CIF]
data_BaS4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.521
_cell_length_b   7.521
_cell_length_c   9.571
_cell_angle_alpha   84.988
_cell_angle_beta   84.988
_cell_angle_gamma   103.762
_symmetry_Int_Tables_number   1
_cell_volume   520.536
_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  0.803  0.197  0.250  1.0
  Ba  Ba1  1  0.197  0.803  0.750  1.0
  S  S2  1  0.231  0.576  0.383  1.0
  S  S3  1  0.424  0.769  0.117  1.0
  S  S4  1  0.769  0.424  0.617  1.0
  S  S5  1  0.576  0.231  0.883  1.0
  S  S6  1  0.289  0.198  0.424  1.0
  S  S7  1  0.802  0.711  0.076  1.0
  S  S8  1  0.711  0.802  0.576  1.0
  S  S9  1  0.198  0.289  0.924  1.0
  O  O10  1  0.060  0.511  0.331  1.0
  O  O11  1  0.489  0.940  0.169  1.0
  O  O12  1  0.940  0.489  0.669  1.0
  O  O13  1  0.511  0.060  0.831  1.0
  O  O14  1  0.259  0.737  0.454  1.0
  O  O15  1  0.263  0.741  0.046  1.0
  O  O16  1  0.741  0.263  0.546  1.0
  O  O17  1  0.737  0.259  0.954  1.0
  O  O18  1  0.391  0.609  0.250  1.0
  O  O19  1  0.609  0.391  0.750  1.0
  O  O20  1  0.292  0.428  0.471  1.0
  O  O21  1  0.572  0.708  0.029  1.0
  O  O22  1  0.708  0.572  0.529  1.0
  O  O23  1  0.428  0.292  0.971  1.0
  O  O24  1  0.449  0.238  0.324  1.0
  O  O25  1  0.762  0.551  0.176  1.0
  O  O26  1  0.551  0.762  0.676  1.0
  O  O27  1  0.238  0.449  0.824  1.0
  O  O28  1  0.305  0.118  0.561  1.0
  O  O29  1  0.882  0.695  0.939  1.0
  O  O30  1  0.695  0.882  0.439  1.0
  O  O31  1  0.118  0.305  0.061  1.0
  O  O32  1  0.115  0.143  0.371  1.0
  O  O33  1  0.857  0.885  0.129  1.0
  O  O34  1  0.885  0.857  0.629  1.0
  O  O35  1  0.143  0.115  0.871  1.0
[/CIF]
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The material described by BaS4O13 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SO4 tetrahedra. In the second S site, S(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form distorted corner-sharing SO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1) and one S(2) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to one Ba(1) and one S(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one S(1) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent S(1) atoms. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. is represented by the CIF card [CIF]
data_BaS4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.521
_cell_length_b   7.521
_cell_length_c   9.571
_cell_angle_alpha   84.988
_cell_angle_beta   84.988
_cell_angle_gamma   103.762
_symmetry_Int_Tables_number   1
_cell_volume   520.536
_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  0.803  0.197  0.250  1.0
  Ba  Ba1  1  0.197  0.803  0.750  1.0
  S  S2  1  0.231  0.576  0.383  1.0
  S  S3  1  0.424  0.769  0.117  1.0
  S  S4  1  0.769  0.424  0.617  1.0
  S  S5  1  0.576  0.231  0.883  1.0
  S  S6  1  0.289  0.198  0.424  1.0
  S  S7  1  0.802  0.711  0.076  1.0
  S  S8  1  0.711  0.802  0.576  1.0
  S  S9  1  0.198  0.289  0.924  1.0
  O  O10  1  0.060  0.511  0.331  1.0
  O  O11  1  0.489  0.940  0.169  1.0
  O  O12  1  0.940  0.489  0.669  1.0
  O  O13  1  0.511  0.060  0.831  1.0
  O  O14  1  0.259  0.737  0.454  1.0
  O  O15  1  0.263  0.741  0.046  1.0
  O  O16  1  0.741  0.263  0.546  1.0
  O  O17  1  0.737  0.259  0.954  1.0
  O  O18  1  0.391  0.609  0.250  1.0
  O  O19  1  0.609  0.391  0.750  1.0
  O  O20  1  0.292  0.428  0.471  1.0
  O  O21  1  0.572  0.708  0.029  1.0
  O  O22  1  0.708  0.572  0.529  1.0
  O  O23  1  0.428  0.292  0.971  1.0
  O  O24  1  0.449  0.238  0.324  1.0
  O  O25  1  0.762  0.551  0.176  1.0
  O  O26  1  0.551  0.762  0.676  1.0
  O  O27  1  0.238  0.449  0.824  1.0
  O  O28  1  0.305  0.118  0.561  1.0
  O  O29  1  0.882  0.695  0.939  1.0
  O  O30  1  0.695  0.882  0.439  1.0
  O  O31  1  0.118  0.305  0.061  1.0
  O  O32  1  0.115  0.143  0.371  1.0
  O  O33  1  0.857  0.885  0.129  1.0
  O  O34  1  0.885  0.857  0.629  1.0
  O  O35  1  0.143  0.115  0.871  1.0
[/CIF]
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