The material described by BaFe2O4 crystallizes in the hexagonal P6_322 space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.505
_cell_length_c   9.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   242.602
_cell_formula_units_Z   2
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  0.750  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  Fe  Fe2  1  0.333  0.667  0.452  1.0
  Fe  Fe3  1  0.667  0.333  0.952  1.0
  Fe  Fe4  1  0.667  0.333  0.548  1.0
  Fe  Fe5  1  0.333  0.667  0.048  1.0
  O  O6  1  0.672  0.000  0.500  1.0
  O  O7  1  0.672  0.672  0.000  1.0
  O  O8  1  0.000  0.328  0.000  1.0
  O  O9  1  0.000  0.672  0.500  1.0
  O  O10  1  0.328  0.328  0.500  1.0
  O  O11  1  0.328  0.000  0.000  1.0
  O  O12  1  0.333  0.667  0.250  1.0
  O  O13  1  0.667  0.333  0.750  1.0
[/CIF]
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The material described by BaFe2O4 crystallizes in the hexagonal P6_322 space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.505
_cell_length_c   9.245
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   242.602
_cell_formula_units_Z   2
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  0.750  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  Fe  Fe2  1  0.333  0.667  0.452  1.0
  Fe  Fe3  1  0.667  0.333  0.952  1.0
  Fe  Fe4  1  0.667  0.333  0.548  1.0
  Fe  Fe5  1  0.333  0.667  0.048  1.0
  O  O6  1  0.672  0.000  0.500  1.0
  O  O7  1  0.672  0.672  0.000  1.0
  O  O8  1  0.000  0.328  0.000  1.0
  O  O9  1  0.000  0.672  0.500  1.0
  O  O10  1  0.328  0.328  0.500  1.0
  O  O11  1  0.328  0.000  0.000  1.0
  O  O12  1  0.333  0.667  0.250  1.0
  O  O13  1  0.667  0.333  0.750  1.0
[/CIF]
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