The material structure described by Ba3FeS4Br 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), four equivalent S(1), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), three equivalent S(1), and two equivalent Br(1) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Fe(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. In the third S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Fe(1) atom to form distorted SBa5Fe octahedra that share corners with four equivalent Br(1)Ba6 octahedra, edges with two equivalent S(3)Ba5Fe octahedra, and faces with two equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. Br(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted BrBa6 octahedra that share corners with four equivalent S(3)Ba5Fe octahedra, corners with six equivalent Br(1)Ba6 octahedra, and faces with two equivalent S(3)Ba5Fe octahedra. The corner-sharing octahedral tilt angles range from 29-49°. is represented by the CIF card [CIF]
data_Ba3FeS4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.614
_cell_length_b   9.638
_cell_length_c   12.533
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1040.566
_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  0.919  0.750  0.475  1.0
  Ba  Ba1  1  0.581  0.750  0.975  1.0
  Ba  Ba2  1  0.081  0.250  0.525  1.0
  Ba  Ba3  1  0.419  0.250  0.025  1.0
  Ba  Ba4  1  0.588  0.479  0.663  1.0
  Ba  Ba5  1  0.912  0.021  0.163  1.0
  Ba  Ba6  1  0.412  0.979  0.337  1.0
  Ba  Ba7  1  0.088  0.521  0.837  1.0
  Ba  Ba8  1  0.412  0.521  0.337  1.0
  Ba  Ba9  1  0.088  0.979  0.837  1.0
  Ba  Ba10  1  0.588  0.021  0.663  1.0
  Ba  Ba11  1  0.912  0.479  0.163  1.0
  Fe  Fe12  1  0.313  0.750  0.606  1.0
  Fe  Fe13  1  0.187  0.750  0.106  1.0
  Fe  Fe14  1  0.687  0.250  0.394  1.0
  Fe  Fe15  1  0.813  0.250  0.894  1.0
  S  S16  1  0.811  0.449  0.428  1.0
  S  S17  1  0.689  0.051  0.928  1.0
  S  S18  1  0.189  0.949  0.572  1.0
  S  S19  1  0.311  0.551  0.072  1.0
  S  S20  1  0.189  0.551  0.572  1.0
  S  S21  1  0.311  0.949  0.072  1.0
  S  S22  1  0.811  0.051  0.428  1.0
  S  S23  1  0.689  0.449  0.928  1.0
  S  S24  1  0.138  0.750  0.283  1.0
  S  S25  1  0.362  0.750  0.783  1.0
  S  S26  1  0.862  0.250  0.717  1.0
  S  S27  1  0.638  0.250  0.217  1.0
  S  S28  1  0.535  0.750  0.509  1.0
  S  S29  1  0.965  0.750  0.009  1.0
  S  S30  1  0.465  0.250  0.491  1.0
  S  S31  1  0.035  0.250  0.991  1.0
  Br  Br32  1  0.671  0.750  0.232  1.0
  Br  Br33  1  0.829  0.750  0.732  1.0
  Br  Br34  1  0.329  0.250  0.768  1.0
  Br  Br35  1  0.171  0.250  0.268  1.0
[/CIF]
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The material structure described by Ba3FeS4Br 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), four equivalent S(1), and two equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), three equivalent S(1), and two equivalent Br(1) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Fe(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. In the third S site, S(3) is bonded to one Ba(1), four equivalent Ba(2), and one Fe(1) atom to form distorted SBa5Fe octahedra that share corners with four equivalent Br(1)Ba6 octahedra, edges with two equivalent S(3)Ba5Fe octahedra, and faces with two equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 29-49°. Br(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted BrBa6 octahedra that share corners with four equivalent S(3)Ba5Fe octahedra, corners with six equivalent Br(1)Ba6 octahedra, and faces with two equivalent S(3)Ba5Fe octahedra. The corner-sharing octahedral tilt angles range from 29-49°. is represented by the CIF card [CIF]
data_Ba3FeS4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.614
_cell_length_b   9.638
_cell_length_c   12.533
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1040.566
_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  0.919  0.750  0.475  1.0
  Ba  Ba1  1  0.581  0.750  0.975  1.0
  Ba  Ba2  1  0.081  0.250  0.525  1.0
  Ba  Ba3  1  0.419  0.250  0.025  1.0
  Ba  Ba4  1  0.588  0.479  0.663  1.0
  Ba  Ba5  1  0.912  0.021  0.163  1.0
  Ba  Ba6  1  0.412  0.979  0.337  1.0
  Ba  Ba7  1  0.088  0.521  0.837  1.0
  Ba  Ba8  1  0.412  0.521  0.337  1.0
  Ba  Ba9  1  0.088  0.979  0.837  1.0
  Ba  Ba10  1  0.588  0.021  0.663  1.0
  Ba  Ba11  1  0.912  0.479  0.163  1.0
  Fe  Fe12  1  0.313  0.750  0.606  1.0
  Fe  Fe13  1  0.187  0.750  0.106  1.0
  Fe  Fe14  1  0.687  0.250  0.394  1.0
  Fe  Fe15  1  0.813  0.250  0.894  1.0
  S  S16  1  0.811  0.449  0.428  1.0
  S  S17  1  0.689  0.051  0.928  1.0
  S  S18  1  0.189  0.949  0.572  1.0
  S  S19  1  0.311  0.551  0.072  1.0
  S  S20  1  0.189  0.551  0.572  1.0
  S  S21  1  0.311  0.949  0.072  1.0
  S  S22  1  0.811  0.051  0.428  1.0
  S  S23  1  0.689  0.449  0.928  1.0
  S  S24  1  0.138  0.750  0.283  1.0
  S  S25  1  0.362  0.750  0.783  1.0
  S  S26  1  0.862  0.250  0.717  1.0
  S  S27  1  0.638  0.250  0.217  1.0
  S  S28  1  0.535  0.750  0.509  1.0
  S  S29  1  0.965  0.750  0.009  1.0
  S  S30  1  0.465  0.250  0.491  1.0
  S  S31  1  0.035  0.250  0.991  1.0
  Br  Br32  1  0.671  0.750  0.232  1.0
  Br  Br33  1  0.829  0.750  0.732  1.0
  Br  Br34  1  0.329  0.250  0.768  1.0
  Br  Br35  1  0.171  0.250  0.268  1.0
[/CIF]
.