The compound described by Ba2BiFeS5 crystallizes in the orthorhombic Pnma space group. Ba(1) 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. Fe(1) is bonded in a tetrahedral geometry to one S(3), one S(4), and two equivalent S(1) atoms. Bi(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to four equivalent Ba(1) and one Fe(1) atom to form distorted SBa4Fe square pyramids that share corners with four equivalent S(2)Ba4Bi square pyramids, corners with six equivalent S(1)Ba2FeBi2 trigonal bipyramids, edges with two equivalent S(2)Ba4Bi square pyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with two equivalent S(1)Ba2FeBi2 trigonal bipyramids. In the second S site, S(1) is bonded to two equivalent Ba(1), one Fe(1), and two equivalent Bi(1) atoms to form distorted SBa2FeBi2 trigonal bipyramids that share corners with two equivalent S(2)Ba4Bi square pyramids, corners with three equivalent S(4)Ba4Fe square pyramids, corners with five equivalent S(1)Ba2FeBi2 trigonal bipyramids,  an edgeedge with one S(4)Ba4Fe square pyramid, edges with two equivalent S(2)Ba4Bi square pyramids, and edges with two equivalent S(1)Ba2FeBi2 trigonal bipyramids. In the third S site, S(2) is bonded to four equivalent Ba(1) and one Bi(1) atom to form SBa4Bi square pyramids that share corners with four equivalent S(2)Ba4Bi square pyramids, corners with four equivalent S(4)Ba4Fe square pyramids, corners with four equivalent S(1)Ba2FeBi2 trigonal bipyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with four equivalent S(1)Ba2FeBi2 trigonal bipyramids. In the fourth S site, S(3) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2FeBiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.952
_cell_length_b   8.980
_cell_length_c   12.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   986.018
_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  0.617  0.509  0.323  1.0
  Ba  Ba1  1  0.883  0.991  0.823  1.0
  Ba  Ba2  1  0.383  0.009  0.677  1.0
  Ba  Ba3  1  0.117  0.491  0.177  1.0
  Ba  Ba4  1  0.383  0.491  0.677  1.0
  Ba  Ba5  1  0.117  0.009  0.177  1.0
  Ba  Ba6  1  0.617  0.991  0.323  1.0
  Ba  Ba7  1  0.883  0.509  0.823  1.0
  Fe  Fe8  1  0.828  0.750  0.095  1.0
  Fe  Fe9  1  0.672  0.750  0.595  1.0
  Fe  Fe10  1  0.172  0.250  0.905  1.0
  Fe  Fe11  1  0.328  0.250  0.405  1.0
  Bi  Bi12  1  0.468  0.750  0.017  1.0
  Bi  Bi13  1  0.032  0.750  0.517  1.0
  Bi  Bi14  1  0.532  0.250  0.983  1.0
  Bi  Bi15  1  0.968  0.250  0.483  1.0
  S  S16  1  0.682  0.547  0.055  1.0
  S  S17  1  0.818  0.953  0.555  1.0
  S  S18  1  0.318  0.047  0.945  1.0
  S  S19  1  0.182  0.453  0.445  1.0
  S  S20  1  0.318  0.453  0.945  1.0
  S  S21  1  0.182  0.047  0.445  1.0
  S  S22  1  0.682  0.953  0.055  1.0
  S  S23  1  0.818  0.547  0.555  1.0
  S  S24  1  0.373  0.750  0.215  1.0
  S  S25  1  0.127  0.750  0.715  1.0
  S  S26  1  0.627  0.250  0.785  1.0
  S  S27  1  0.873  0.250  0.285  1.0
  S  S28  1  0.883  0.750  0.273  1.0
  S  S29  1  0.617  0.750  0.773  1.0
  S  S30  1  0.117  0.250  0.727  1.0
  S  S31  1  0.383  0.250  0.227  1.0
  S  S32  1  0.466  0.750  0.496  1.0
  S  S33  1  0.034  0.750  0.996  1.0
  S  S34  1  0.534  0.250  0.504  1.0
  S  S35  1  0.966  0.250  0.004  1.0
[/CIF]
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The compound described by Ba2BiFeS5 crystallizes in the orthorhombic Pnma space group. Ba(1) 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. Fe(1) is bonded in a tetrahedral geometry to one S(3), one S(4), and two equivalent S(1) atoms. Bi(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to four equivalent Ba(1) and one Fe(1) atom to form distorted SBa4Fe square pyramids that share corners with four equivalent S(2)Ba4Bi square pyramids, corners with six equivalent S(1)Ba2FeBi2 trigonal bipyramids, edges with two equivalent S(2)Ba4Bi square pyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with two equivalent S(1)Ba2FeBi2 trigonal bipyramids. In the second S site, S(1) is bonded to two equivalent Ba(1), one Fe(1), and two equivalent Bi(1) atoms to form distorted SBa2FeBi2 trigonal bipyramids that share corners with two equivalent S(2)Ba4Bi square pyramids, corners with three equivalent S(4)Ba4Fe square pyramids, corners with five equivalent S(1)Ba2FeBi2 trigonal bipyramids,  an edgeedge with one S(4)Ba4Fe square pyramid, edges with two equivalent S(2)Ba4Bi square pyramids, and edges with two equivalent S(1)Ba2FeBi2 trigonal bipyramids. In the third S site, S(2) is bonded to four equivalent Ba(1) and one Bi(1) atom to form SBa4Bi square pyramids that share corners with four equivalent S(2)Ba4Bi square pyramids, corners with four equivalent S(4)Ba4Fe square pyramids, corners with four equivalent S(1)Ba2FeBi2 trigonal bipyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with four equivalent S(1)Ba2FeBi2 trigonal bipyramids. In the fourth S site, S(3) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2FeBiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.952
_cell_length_b   8.980
_cell_length_c   12.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   986.018
_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  0.617  0.509  0.323  1.0
  Ba  Ba1  1  0.883  0.991  0.823  1.0
  Ba  Ba2  1  0.383  0.009  0.677  1.0
  Ba  Ba3  1  0.117  0.491  0.177  1.0
  Ba  Ba4  1  0.383  0.491  0.677  1.0
  Ba  Ba5  1  0.117  0.009  0.177  1.0
  Ba  Ba6  1  0.617  0.991  0.323  1.0
  Ba  Ba7  1  0.883  0.509  0.823  1.0
  Fe  Fe8  1  0.828  0.750  0.095  1.0
  Fe  Fe9  1  0.672  0.750  0.595  1.0
  Fe  Fe10  1  0.172  0.250  0.905  1.0
  Fe  Fe11  1  0.328  0.250  0.405  1.0
  Bi  Bi12  1  0.468  0.750  0.017  1.0
  Bi  Bi13  1  0.032  0.750  0.517  1.0
  Bi  Bi14  1  0.532  0.250  0.983  1.0
  Bi  Bi15  1  0.968  0.250  0.483  1.0
  S  S16  1  0.682  0.547  0.055  1.0
  S  S17  1  0.818  0.953  0.555  1.0
  S  S18  1  0.318  0.047  0.945  1.0
  S  S19  1  0.182  0.453  0.445  1.0
  S  S20  1  0.318  0.453  0.945  1.0
  S  S21  1  0.182  0.047  0.445  1.0
  S  S22  1  0.682  0.953  0.055  1.0
  S  S23  1  0.818  0.547  0.555  1.0
  S  S24  1  0.373  0.750  0.215  1.0
  S  S25  1  0.127  0.750  0.715  1.0
  S  S26  1  0.627  0.250  0.785  1.0
  S  S27  1  0.873  0.250  0.285  1.0
  S  S28  1  0.883  0.750  0.273  1.0
  S  S29  1  0.617  0.750  0.773  1.0
  S  S30  1  0.117  0.250  0.727  1.0
  S  S31  1  0.383  0.250  0.227  1.0
  S  S32  1  0.466  0.750  0.496  1.0
  S  S33  1  0.034  0.750  0.996  1.0
  S  S34  1  0.534  0.250  0.504  1.0
  S  S35  1  0.966  0.250  0.004  1.0
[/CIF]
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