The material structure described by Ba6Ti5S15O crystallizes in the orthorhombic C222_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one S(2), one S(3), one S(4), one S(5), one S(6), one S(7), three equivalent S(8), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(5), one S(6), one S(7), one S(8), and three equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(5), two equivalent S(6), and three equivalent S(1) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form face-sharing TiS6 octahedra. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(7), one S(8), and one O(1) atom. In the third Ti site, Ti(3) is bonded to two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms to form face-sharing TiS6 octahedra. There are eight inequivalent S sites. In the first S site, S(8) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the second S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(3), one Ti(1), and one Ti(3) atom. In the third S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(1), and one Ti(2) atom. In the fifth S site, S(4) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Ti(2) atom. In the sixth S site, S(5) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 7-55°. In the seventh S site, S(6) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 7-64°. In the eighth S site, S(7) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(2) atoms to form distorted corner-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 8-64°. O(1) is bonded in a linear geometry to two equivalent Ba(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Ti5S15O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.603
_cell_length_b   8.603
_cell_length_c   24.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.640
_symmetry_Int_Tables_number   1
_cell_volume   1286.057
_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  0.379  0.181  0.322  1.0
  Ba  Ba1  1  0.621  0.819  0.822  1.0
  Ba  Ba2  1  0.098  0.315  0.164  1.0
  Ba  Ba3  1  0.155  0.445  0.483  1.0
  Ba  Ba4  1  0.819  0.621  0.178  1.0
  Ba  Ba5  1  0.845  0.555  0.983  1.0
  Ba  Ba6  1  0.555  0.845  0.017  1.0
  Ba  Ba7  1  0.181  0.379  0.678  1.0
  Ba  Ba8  1  0.902  0.685  0.664  1.0
  Ba  Ba9  1  0.315  0.098  0.836  1.0
  Ba  Ba10  1  0.445  0.155  0.517  1.0
  Ba  Ba11  1  0.685  0.902  0.336  1.0
  Ti  Ti12  1  0.368  0.111  0.095  1.0
  Ti  Ti13  1  0.935  0.449  0.805  1.0
  Ti  Ti14  1  0.551  0.065  0.695  1.0
  Ti  Ti15  1  0.174  0.174  0.000  1.0
  Ti  Ti16  1  0.111  0.368  0.905  1.0
  Ti  Ti17  1  0.632  0.889  0.595  1.0
  Ti  Ti18  1  0.889  0.632  0.405  1.0
  Ti  Ti19  1  0.826  0.826  0.500  1.0
  Ti  Ti20  1  0.449  0.935  0.195  1.0
  Ti  Ti21  1  0.065  0.551  0.305  1.0
  S  S22  1  0.644  0.949  0.494  1.0
  S  S23  1  0.218  0.692  0.890  1.0
  S  S24  1  0.739  0.215  0.884  1.0
  S  S25  1  0.356  0.051  0.994  1.0
  S  S26  1  0.215  0.739  0.116  1.0
  S  S27  1  0.808  0.609  0.804  1.0
  S  S28  1  0.029  0.064  0.574  1.0
  S  S29  1  0.609  0.808  0.196  1.0
  S  S30  1  0.468  0.439  0.073  1.0
  S  S31  1  0.051  0.356  0.006  1.0
  S  S32  1  0.782  0.308  0.390  1.0
  S  S33  1  0.308  0.782  0.610  1.0
  S  S34  1  0.256  0.744  0.750  1.0
  S  S35  1  0.936  0.971  0.926  1.0
  S  S36  1  0.874  0.697  0.309  1.0
  S  S37  1  0.697  0.874  0.691  1.0
  S  S38  1  0.261  0.785  0.384  1.0
  S  S39  1  0.971  0.936  0.074  1.0
  S  S40  1  0.192  0.391  0.304  1.0
  S  S41  1  0.561  0.532  0.427  1.0
  S  S42  1  0.744  0.256  0.250  1.0
  S  S43  1  0.391  0.192  0.696  1.0
  S  S44  1  0.949  0.644  0.506  1.0
  S  S45  1  0.064  0.029  0.426  1.0
  S  S46  1  0.692  0.218  0.110  1.0
  S  S47  1  0.126  0.303  0.809  1.0
  S  S48  1  0.439  0.468  0.927  1.0
  S  S49  1  0.532  0.561  0.573  1.0
  S  S50  1  0.785  0.261  0.616  1.0
  S  S51  1  0.303  0.126  0.191  1.0
  O  O52  1  0.756  0.244  0.750  1.0
  O  O53  1  0.244  0.756  0.250  1.0
[/CIF]
.
The material structure described by Ba6Ti5S15O crystallizes in the orthorhombic C222_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one S(2), one S(3), one S(4), one S(5), one S(6), one S(7), three equivalent S(8), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(5), one S(6), one S(7), one S(8), and three equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one S(3), two equivalent S(2), two equivalent S(5), two equivalent S(6), and three equivalent S(1) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form face-sharing TiS6 octahedra. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(7), one S(8), and one O(1) atom. In the third Ti site, Ti(3) is bonded to two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms to form face-sharing TiS6 octahedra. There are eight inequivalent S sites. In the first S site, S(8) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the second S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(3), one Ti(1), and one Ti(3) atom. In the third S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(1), and one Ti(2) atom. In the fifth S site, S(4) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Ti(2) atom. In the sixth S site, S(5) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 7-55°. In the seventh S site, S(6) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 7-64°. In the eighth S site, S(7) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(2) atoms to form distorted corner-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 8-64°. O(1) is bonded in a linear geometry to two equivalent Ba(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Ti5S15O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.603
_cell_length_b   8.603
_cell_length_c   24.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.640
_symmetry_Int_Tables_number   1
_cell_volume   1286.057
_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  0.379  0.181  0.322  1.0
  Ba  Ba1  1  0.621  0.819  0.822  1.0
  Ba  Ba2  1  0.098  0.315  0.164  1.0
  Ba  Ba3  1  0.155  0.445  0.483  1.0
  Ba  Ba4  1  0.819  0.621  0.178  1.0
  Ba  Ba5  1  0.845  0.555  0.983  1.0
  Ba  Ba6  1  0.555  0.845  0.017  1.0
  Ba  Ba7  1  0.181  0.379  0.678  1.0
  Ba  Ba8  1  0.902  0.685  0.664  1.0
  Ba  Ba9  1  0.315  0.098  0.836  1.0
  Ba  Ba10  1  0.445  0.155  0.517  1.0
  Ba  Ba11  1  0.685  0.902  0.336  1.0
  Ti  Ti12  1  0.368  0.111  0.095  1.0
  Ti  Ti13  1  0.935  0.449  0.805  1.0
  Ti  Ti14  1  0.551  0.065  0.695  1.0
  Ti  Ti15  1  0.174  0.174  0.000  1.0
  Ti  Ti16  1  0.111  0.368  0.905  1.0
  Ti  Ti17  1  0.632  0.889  0.595  1.0
  Ti  Ti18  1  0.889  0.632  0.405  1.0
  Ti  Ti19  1  0.826  0.826  0.500  1.0
  Ti  Ti20  1  0.449  0.935  0.195  1.0
  Ti  Ti21  1  0.065  0.551  0.305  1.0
  S  S22  1  0.644  0.949  0.494  1.0
  S  S23  1  0.218  0.692  0.890  1.0
  S  S24  1  0.739  0.215  0.884  1.0
  S  S25  1  0.356  0.051  0.994  1.0
  S  S26  1  0.215  0.739  0.116  1.0
  S  S27  1  0.808  0.609  0.804  1.0
  S  S28  1  0.029  0.064  0.574  1.0
  S  S29  1  0.609  0.808  0.196  1.0
  S  S30  1  0.468  0.439  0.073  1.0
  S  S31  1  0.051  0.356  0.006  1.0
  S  S32  1  0.782  0.308  0.390  1.0
  S  S33  1  0.308  0.782  0.610  1.0
  S  S34  1  0.256  0.744  0.750  1.0
  S  S35  1  0.936  0.971  0.926  1.0
  S  S36  1  0.874  0.697  0.309  1.0
  S  S37  1  0.697  0.874  0.691  1.0
  S  S38  1  0.261  0.785  0.384  1.0
  S  S39  1  0.971  0.936  0.074  1.0
  S  S40  1  0.192  0.391  0.304  1.0
  S  S41  1  0.561  0.532  0.427  1.0
  S  S42  1  0.744  0.256  0.250  1.0
  S  S43  1  0.391  0.192  0.696  1.0
  S  S44  1  0.949  0.644  0.506  1.0
  S  S45  1  0.064  0.029  0.426  1.0
  S  S46  1  0.692  0.218  0.110  1.0
  S  S47  1  0.126  0.303  0.809  1.0
  S  S48  1  0.439  0.468  0.927  1.0
  S  S49  1  0.532  0.561  0.573  1.0
  S  S50  1  0.785  0.261  0.616  1.0
  S  S51  1  0.303  0.126  0.191  1.0
  O  O52  1  0.756  0.244  0.750  1.0
  O  O53  1  0.244  0.756  0.250  1.0
[/CIF]
.