The structure described by Ba3SiS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(1), and four equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Si(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ba3SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.657
_cell_length_b   9.537
_cell_length_c   12.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   997.318
_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  0.886  0.750  0.478  1.0
  Ba  Ba1  1  0.386  0.250  0.022  1.0
  Ba  Ba2  1  0.114  0.250  0.522  1.0
  Ba  Ba3  1  0.614  0.750  0.978  1.0
  Ba  Ba4  1  0.077  0.981  0.818  1.0
  Ba  Ba5  1  0.577  0.019  0.682  1.0
  Ba  Ba6  1  0.923  0.481  0.182  1.0
  Ba  Ba7  1  0.423  0.519  0.318  1.0
  Ba  Ba8  1  0.923  0.019  0.182  1.0
  Ba  Ba9  1  0.423  0.981  0.318  1.0
  Ba  Ba10  1  0.077  0.519  0.818  1.0
  Ba  Ba11  1  0.577  0.481  0.682  1.0
  Si  Si12  1  0.306  0.750  0.597  1.0
  Si  Si13  1  0.194  0.750  0.097  1.0
  Si  Si14  1  0.694  0.250  0.403  1.0
  Si  Si15  1  0.806  0.250  0.903  1.0
  S  S16  1  0.683  0.750  0.234  1.0
  S  S17  1  0.183  0.250  0.266  1.0
  S  S18  1  0.317  0.250  0.766  1.0
  S  S19  1  0.817  0.750  0.734  1.0
  S  S20  1  0.987  0.750  0.006  1.0
  S  S21  1  0.487  0.250  0.494  1.0
  S  S22  1  0.013  0.250  0.994  1.0
  S  S23  1  0.513  0.750  0.506  1.0
  S  S24  1  0.150  0.750  0.271  1.0
  S  S25  1  0.350  0.750  0.771  1.0
  S  S26  1  0.850  0.250  0.729  1.0
  S  S27  1  0.650  0.250  0.229  1.0
  S  S28  1  0.685  0.066  0.945  1.0
  S  S29  1  0.185  0.934  0.555  1.0
  S  S30  1  0.315  0.566  0.055  1.0
  S  S31  1  0.815  0.434  0.445  1.0
  S  S32  1  0.315  0.934  0.055  1.0
  S  S33  1  0.815  0.066  0.445  1.0
  S  S34  1  0.685  0.434  0.945  1.0
  S  S35  1  0.185  0.566  0.555  1.0
[/CIF]
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The structure described by Ba3SiS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(2), one S(3), two equivalent S(1), and four equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Si(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ba3SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.657
_cell_length_b   9.537
_cell_length_c   12.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   997.318
_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  0.886  0.750  0.478  1.0
  Ba  Ba1  1  0.386  0.250  0.022  1.0
  Ba  Ba2  1  0.114  0.250  0.522  1.0
  Ba  Ba3  1  0.614  0.750  0.978  1.0
  Ba  Ba4  1  0.077  0.981  0.818  1.0
  Ba  Ba5  1  0.577  0.019  0.682  1.0
  Ba  Ba6  1  0.923  0.481  0.182  1.0
  Ba  Ba7  1  0.423  0.519  0.318  1.0
  Ba  Ba8  1  0.923  0.019  0.182  1.0
  Ba  Ba9  1  0.423  0.981  0.318  1.0
  Ba  Ba10  1  0.077  0.519  0.818  1.0
  Ba  Ba11  1  0.577  0.481  0.682  1.0
  Si  Si12  1  0.306  0.750  0.597  1.0
  Si  Si13  1  0.194  0.750  0.097  1.0
  Si  Si14  1  0.694  0.250  0.403  1.0
  Si  Si15  1  0.806  0.250  0.903  1.0
  S  S16  1  0.683  0.750  0.234  1.0
  S  S17  1  0.183  0.250  0.266  1.0
  S  S18  1  0.317  0.250  0.766  1.0
  S  S19  1  0.817  0.750  0.734  1.0
  S  S20  1  0.987  0.750  0.006  1.0
  S  S21  1  0.487  0.250  0.494  1.0
  S  S22  1  0.013  0.250  0.994  1.0
  S  S23  1  0.513  0.750  0.506  1.0
  S  S24  1  0.150  0.750  0.271  1.0
  S  S25  1  0.350  0.750  0.771  1.0
  S  S26  1  0.850  0.250  0.729  1.0
  S  S27  1  0.650  0.250  0.229  1.0
  S  S28  1  0.685  0.066  0.945  1.0
  S  S29  1  0.185  0.934  0.555  1.0
  S  S30  1  0.315  0.566  0.055  1.0
  S  S31  1  0.815  0.434  0.445  1.0
  S  S32  1  0.315  0.934  0.055  1.0
  S  S33  1  0.815  0.066  0.445  1.0
  S  S34  1  0.685  0.434  0.945  1.0
  S  S35  1  0.185  0.566  0.555  1.0
[/CIF]
.