The compound described by Ba2SbFeS5 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. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two 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)Ba4Sb square pyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with two equivalent S(2)Ba4Sb square pyramids. In the second S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Sb(1) atom. In the third S site, S(2) is bonded to four equivalent Ba(1) and one Sb(1) atom to form distorted SBa4Sb square pyramids that share corners with four equivalent S(4)Ba4Fe square pyramids, corners with four equivalent S(2)Ba4Sb square pyramids, and edges with two equivalent S(4)Ba4Fe square pyramids. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ba2FeSbS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.913
_cell_length_b   9.049
_cell_length_c   12.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   985.186
_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  0.007  0.122  0.824  1.0
  Ba  Ba1  1  0.493  0.378  0.324  1.0
  Ba  Ba2  1  0.507  0.878  0.176  1.0
  Ba  Ba3  1  0.993  0.622  0.676  1.0
  Ba  Ba4  1  0.993  0.878  0.176  1.0
  Ba  Ba5  1  0.507  0.622  0.676  1.0
  Ba  Ba6  1  0.493  0.122  0.824  1.0
  Ba  Ba7  1  0.007  0.378  0.324  1.0
  Fe  Fe8  1  0.250  0.327  0.595  1.0
  Fe  Fe9  1  0.250  0.173  0.095  1.0
  Fe  Fe10  1  0.750  0.673  0.405  1.0
  Fe  Fe11  1  0.750  0.827  0.905  1.0
  Sb  Sb12  1  0.250  0.983  0.522  1.0
  Sb  Sb13  1  0.250  0.517  0.022  1.0
  Sb  Sb14  1  0.750  0.017  0.478  1.0
  Sb  Sb15  1  0.750  0.483  0.978  1.0
  S  S16  1  0.050  0.179  0.554  1.0
  S  S17  1  0.450  0.321  0.054  1.0
  S  S18  1  0.550  0.821  0.446  1.0
  S  S19  1  0.950  0.679  0.946  1.0
  S  S20  1  0.950  0.821  0.446  1.0
  S  S21  1  0.550  0.679  0.946  1.0
  S  S22  1  0.450  0.179  0.554  1.0
  S  S23  1  0.050  0.321  0.054  1.0
  S  S24  1  0.250  0.884  0.710  1.0
  S  S25  1  0.250  0.616  0.210  1.0
  S  S26  1  0.750  0.116  0.290  1.0
  S  S27  1  0.750  0.384  0.790  1.0
  S  S28  1  0.250  0.385  0.772  1.0
  S  S29  1  0.250  0.115  0.272  1.0
  S  S30  1  0.750  0.615  0.228  1.0
  S  S31  1  0.750  0.885  0.728  1.0
  S  S32  1  0.250  0.970  0.994  1.0
  S  S33  1  0.250  0.530  0.494  1.0
  S  S34  1  0.750  0.030  0.006  1.0
  S  S35  1  0.750  0.470  0.506  1.0
[/CIF]
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The compound described by Ba2SbFeS5 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. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two 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)Ba4Sb square pyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with two equivalent S(2)Ba4Sb square pyramids. In the second S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Sb(1) atom. In the third S site, S(2) is bonded to four equivalent Ba(1) and one Sb(1) atom to form distorted SBa4Sb square pyramids that share corners with four equivalent S(4)Ba4Fe square pyramids, corners with four equivalent S(2)Ba4Sb square pyramids, and edges with two equivalent S(4)Ba4Fe square pyramids. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ba2FeSbS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.913
_cell_length_b   9.049
_cell_length_c   12.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   985.186
_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  0.007  0.122  0.824  1.0
  Ba  Ba1  1  0.493  0.378  0.324  1.0
  Ba  Ba2  1  0.507  0.878  0.176  1.0
  Ba  Ba3  1  0.993  0.622  0.676  1.0
  Ba  Ba4  1  0.993  0.878  0.176  1.0
  Ba  Ba5  1  0.507  0.622  0.676  1.0
  Ba  Ba6  1  0.493  0.122  0.824  1.0
  Ba  Ba7  1  0.007  0.378  0.324  1.0
  Fe  Fe8  1  0.250  0.327  0.595  1.0
  Fe  Fe9  1  0.250  0.173  0.095  1.0
  Fe  Fe10  1  0.750  0.673  0.405  1.0
  Fe  Fe11  1  0.750  0.827  0.905  1.0
  Sb  Sb12  1  0.250  0.983  0.522  1.0
  Sb  Sb13  1  0.250  0.517  0.022  1.0
  Sb  Sb14  1  0.750  0.017  0.478  1.0
  Sb  Sb15  1  0.750  0.483  0.978  1.0
  S  S16  1  0.050  0.179  0.554  1.0
  S  S17  1  0.450  0.321  0.054  1.0
  S  S18  1  0.550  0.821  0.446  1.0
  S  S19  1  0.950  0.679  0.946  1.0
  S  S20  1  0.950  0.821  0.446  1.0
  S  S21  1  0.550  0.679  0.946  1.0
  S  S22  1  0.450  0.179  0.554  1.0
  S  S23  1  0.050  0.321  0.054  1.0
  S  S24  1  0.250  0.884  0.710  1.0
  S  S25  1  0.250  0.616  0.210  1.0
  S  S26  1  0.750  0.116  0.290  1.0
  S  S27  1  0.750  0.384  0.790  1.0
  S  S28  1  0.250  0.385  0.772  1.0
  S  S29  1  0.250  0.115  0.272  1.0
  S  S30  1  0.750  0.615  0.228  1.0
  S  S31  1  0.750  0.885  0.728  1.0
  S  S32  1  0.250  0.970  0.994  1.0
  S  S33  1  0.250  0.530  0.494  1.0
  S  S34  1  0.750  0.030  0.006  1.0
  S  S35  1  0.750  0.470  0.506  1.0
[/CIF]
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