The material structure described by BaFe2S4 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with eight equivalent Fe(1)S4 tetrahedra, edges with eight equivalent Ba(1)S12 cuboctahedra, edges with eight equivalent Fe(1)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Ba(1)S12 cuboctahedra, and edges with two equivalent Fe(1)S4 tetrahedra. S(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Ba(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.978
_cell_length_c   5.978
_cell_angle_alpha   79.574
_cell_angle_beta   64.825
_cell_angle_gamma   64.825
_symmetry_Int_Tables_number   1
_cell_volume   148.855
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.250  0.500  0.500  1.0
  Fe  Fe2  1  0.750  0.500  0.500  1.0
  S  S3  1  0.614  0.579  0.193  1.0
  S  S4  1  0.807  0.807  0.579  1.0
  S  S5  1  0.193  0.193  0.421  1.0
  S  S6  1  0.386  0.421  0.807  1.0
[/CIF]
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The material structure described by BaFe2S4 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with eight equivalent Fe(1)S4 tetrahedra, edges with eight equivalent Ba(1)S12 cuboctahedra, edges with eight equivalent Fe(1)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Ba(1)S12 cuboctahedra, and edges with two equivalent Fe(1)S4 tetrahedra. S(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Ba(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.086
_cell_length_b   5.978
_cell_length_c   5.978
_cell_angle_alpha   79.574
_cell_angle_beta   64.825
_cell_angle_gamma   64.825
_symmetry_Int_Tables_number   1
_cell_volume   148.855
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.250  0.500  0.500  1.0
  Fe  Fe2  1  0.750  0.500  0.500  1.0
  S  S3  1  0.614  0.579  0.193  1.0
  S  S4  1  0.807  0.807  0.579  1.0
  S  S5  1  0.193  0.193  0.421  1.0
  S  S6  1  0.386  0.421  0.807  1.0
[/CIF]
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