The crystal structure described by Ba6Fe8S15 crystallizes in the tetragonal I4/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one S(1), one S(2), one S(3), and six equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(1), four equivalent S(3), and four equivalent S(4) atoms. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Fe(1) atoms. In the second S site, S(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Fe(1) atoms to form distorted corner-sharing SBa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba6Fe8S15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.543
_cell_length_b   9.543
_cell_length_c   9.543
_cell_angle_alpha   106.398
_cell_angle_beta   106.398
_cell_angle_gamma   115.810
_symmetry_Int_Tables_number   1
_cell_volume   662.733
_cell_formula_units_Z   1
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  0.868  0.749  0.616  1.0
  Ba  Ba1  1  0.749  0.132  0.881  1.0
  Ba  Ba2  1  0.251  0.868  0.119  1.0
  Ba  Ba3  1  0.132  0.251  0.384  1.0
  Ba  Ba4  1  0.303  0.303  0.000  1.0
  Ba  Ba5  1  0.697  0.697  0.000  1.0
  Fe  Fe6  1  0.575  0.280  0.588  1.0
  Fe  Fe7  1  0.280  0.692  0.705  1.0
  Fe  Fe8  1  0.987  0.575  0.295  1.0
  Fe  Fe9  1  0.692  0.987  0.412  1.0
  Fe  Fe10  1  0.425  0.720  0.412  1.0
  Fe  Fe11  1  0.720  0.308  0.295  1.0
  Fe  Fe12  1  0.013  0.425  0.705  1.0
  Fe  Fe13  1  0.308  0.013  0.588  1.0
  S  S14  1  0.000  0.000  0.000  1.0
  S  S15  1  0.500  0.000  0.500  1.0
  S  S16  1  0.000  0.500  0.500  1.0
  S  S17  1  0.597  0.705  0.303  1.0
  S  S18  1  0.705  0.403  0.108  1.0
  S  S19  1  0.295  0.597  0.892  1.0
  S  S20  1  0.403  0.295  0.697  1.0
  S  S21  1  0.506  0.308  0.355  1.0
  S  S22  1  0.308  0.953  0.802  1.0
  S  S23  1  0.151  0.506  0.198  1.0
  S  S24  1  0.953  0.151  0.645  1.0
  S  S25  1  0.494  0.692  0.645  1.0
  S  S26  1  0.692  0.047  0.198  1.0
  S  S27  1  0.849  0.494  0.802  1.0
  S  S28  1  0.047  0.849  0.355  1.0
[/CIF]
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The crystal structure described by Ba6Fe8S15 crystallizes in the tetragonal I4/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one S(1), one S(2), one S(3), and six equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one S(1), four equivalent S(3), and four equivalent S(4) atoms. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Fe(1) atoms. In the second S site, S(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Fe(1) atoms to form distorted corner-sharing SBa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba6Fe8S15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.543
_cell_length_b   9.543
_cell_length_c   9.543
_cell_angle_alpha   106.398
_cell_angle_beta   106.398
_cell_angle_gamma   115.810
_symmetry_Int_Tables_number   1
_cell_volume   662.733
_cell_formula_units_Z   1
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  0.868  0.749  0.616  1.0
  Ba  Ba1  1  0.749  0.132  0.881  1.0
  Ba  Ba2  1  0.251  0.868  0.119  1.0
  Ba  Ba3  1  0.132  0.251  0.384  1.0
  Ba  Ba4  1  0.303  0.303  0.000  1.0
  Ba  Ba5  1  0.697  0.697  0.000  1.0
  Fe  Fe6  1  0.575  0.280  0.588  1.0
  Fe  Fe7  1  0.280  0.692  0.705  1.0
  Fe  Fe8  1  0.987  0.575  0.295  1.0
  Fe  Fe9  1  0.692  0.987  0.412  1.0
  Fe  Fe10  1  0.425  0.720  0.412  1.0
  Fe  Fe11  1  0.720  0.308  0.295  1.0
  Fe  Fe12  1  0.013  0.425  0.705  1.0
  Fe  Fe13  1  0.308  0.013  0.588  1.0
  S  S14  1  0.000  0.000  0.000  1.0
  S  S15  1  0.500  0.000  0.500  1.0
  S  S16  1  0.000  0.500  0.500  1.0
  S  S17  1  0.597  0.705  0.303  1.0
  S  S18  1  0.705  0.403  0.108  1.0
  S  S19  1  0.295  0.597  0.892  1.0
  S  S20  1  0.403  0.295  0.697  1.0
  S  S21  1  0.506  0.308  0.355  1.0
  S  S22  1  0.308  0.953  0.802  1.0
  S  S23  1  0.151  0.506  0.198  1.0
  S  S24  1  0.953  0.151  0.645  1.0
  S  S25  1  0.494  0.692  0.645  1.0
  S  S26  1  0.692  0.047  0.198  1.0
  S  S27  1  0.849  0.494  0.802  1.0
  S  S28  1  0.047  0.849  0.355  1.0
[/CIF]
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