The crystal structure described by Ba4Fe2I5S4 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), one I(2), and five equivalent I(1) atoms. Fe(1) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to five equivalent Ba(1) atoms to form a mixture of distorted edge and corner-sharing IBa5 trigonal bipyramids. In the second I site, I(2) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Fe2S4I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.231
_cell_length_b   10.231
_cell_length_c   10.231
_cell_angle_alpha   93.663
_cell_angle_beta   93.663
_cell_angle_gamma   150.720
_symmetry_Int_Tables_number   1
_cell_volume   506.755
_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  0.939  0.250  0.190  1.0
  Ba  Ba1  1  0.750  0.939  0.689  1.0
  Ba  Ba2  1  0.250  0.061  0.311  1.0
  Ba  Ba3  1  0.061  0.750  0.810  1.0
  Fe  Fe4  1  0.250  0.750  0.500  1.0
  Fe  Fe5  1  0.750  0.250  0.500  1.0
  S  S6  1  0.100  0.415  0.515  1.0
  S  S7  1  0.585  0.100  0.686  1.0
  S  S8  1  0.900  0.585  0.485  1.0
  S  S9  1  0.415  0.900  0.314  1.0
  I  I10  1  0.703  0.369  0.073  1.0
  I  I11  1  0.631  0.703  0.334  1.0
  I  I12  1  0.297  0.631  0.927  1.0
  I  I13  1  0.000  0.000  0.000  1.0
  I  I14  1  0.369  0.297  0.666  1.0
[/CIF]
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The crystal structure described by Ba4Fe2I5S4 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), one I(2), and five equivalent I(1) atoms. Fe(1) is bonded to four equivalent S(1) atoms to form edge-sharing FeS4 tetrahedra. S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to five equivalent Ba(1) atoms to form a mixture of distorted edge and corner-sharing IBa5 trigonal bipyramids. In the second I site, I(2) is bonded in a square co-planar geometry to four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Fe2S4I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.231
_cell_length_b   10.231
_cell_length_c   10.231
_cell_angle_alpha   93.663
_cell_angle_beta   93.663
_cell_angle_gamma   150.720
_symmetry_Int_Tables_number   1
_cell_volume   506.755
_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  0.939  0.250  0.190  1.0
  Ba  Ba1  1  0.750  0.939  0.689  1.0
  Ba  Ba2  1  0.250  0.061  0.311  1.0
  Ba  Ba3  1  0.061  0.750  0.810  1.0
  Fe  Fe4  1  0.250  0.750  0.500  1.0
  Fe  Fe5  1  0.750  0.250  0.500  1.0
  S  S6  1  0.100  0.415  0.515  1.0
  S  S7  1  0.585  0.100  0.686  1.0
  S  S8  1  0.900  0.585  0.485  1.0
  S  S9  1  0.415  0.900  0.314  1.0
  I  I10  1  0.703  0.369  0.073  1.0
  I  I11  1  0.631  0.703  0.334  1.0
  I  I12  1  0.297  0.631  0.927  1.0
  I  I13  1  0.000  0.000  0.000  1.0
  I  I14  1  0.369  0.297  0.666  1.0
[/CIF]
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