The material described by BaFe2O4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form corner-sharing FeO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Fe(2) atom. In the second O site, O(5) is bonded to one Ba(1), one Ba(2), and two equivalent Fe(2) atoms to form distorted corner-sharing OBa2Fe2 trigonal pyramids. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Fe(1) atoms. In the fourth O site, O(2) is bonded in a distorted linear geometry to three equivalent Ba(1) and two equivalent Fe(2) atoms. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Ba(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.500
_cell_length_b   10.500
_cell_length_c   5.415
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.187
_symmetry_Int_Tables_number   1
_cell_volume   442.357
_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  0.383  0.275  1.0
  Ba  Ba1  1  0.383  0.617  0.775  1.0
  Ba  Ba2  1  0.132  0.868  0.235  1.0
  Ba  Ba3  1  0.868  0.132  0.735  1.0
  Fe  Fe4  1  0.919  0.499  0.747  1.0
  Fe  Fe5  1  0.081  0.501  0.247  1.0
  Fe  Fe6  1  0.501  0.081  0.747  1.0
  Fe  Fe7  1  0.499  0.919  0.247  1.0
  Fe  Fe8  1  0.765  0.677  0.769  1.0
  Fe  Fe9  1  0.235  0.323  0.269  1.0
  Fe  Fe10  1  0.323  0.235  0.769  1.0
  Fe  Fe11  1  0.677  0.765  0.269  1.0
  O  O12  1  0.283  0.717  0.142  1.0
  O  O13  1  0.717  0.283  0.642  1.0
  O  O14  1  0.450  0.550  0.259  1.0
  O  O15  1  0.550  0.450  0.759  1.0
  O  O16  1  0.921  0.503  0.096  1.0
  O  O17  1  0.079  0.497  0.596  1.0
  O  O18  1  0.497  0.079  0.096  1.0
  O  O19  1  0.503  0.921  0.596  1.0
  O  O20  1  0.922  0.669  0.621  1.0
  O  O21  1  0.078  0.331  0.121  1.0
  O  O22  1  0.331  0.078  0.621  1.0
  O  O23  1  0.669  0.922  0.121  1.0
  O  O24  1  0.738  0.816  0.604  1.0
  O  O25  1  0.262  0.184  0.104  1.0
  O  O26  1  0.184  0.262  0.604  1.0
  O  O27  1  0.816  0.738  0.104  1.0
[/CIF]
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The material described by BaFe2O4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form corner-sharing FeO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Fe(2) atom. In the second O site, O(5) is bonded to one Ba(1), one Ba(2), and two equivalent Fe(2) atoms to form distorted corner-sharing OBa2Fe2 trigonal pyramids. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Fe(1) atoms. In the fourth O site, O(2) is bonded in a distorted linear geometry to three equivalent Ba(1) and two equivalent Fe(2) atoms. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Ba(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.500
_cell_length_b   10.500
_cell_length_c   5.415
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.187
_symmetry_Int_Tables_number   1
_cell_volume   442.357
_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  0.383  0.275  1.0
  Ba  Ba1  1  0.383  0.617  0.775  1.0
  Ba  Ba2  1  0.132  0.868  0.235  1.0
  Ba  Ba3  1  0.868  0.132  0.735  1.0
  Fe  Fe4  1  0.919  0.499  0.747  1.0
  Fe  Fe5  1  0.081  0.501  0.247  1.0
  Fe  Fe6  1  0.501  0.081  0.747  1.0
  Fe  Fe7  1  0.499  0.919  0.247  1.0
  Fe  Fe8  1  0.765  0.677  0.769  1.0
  Fe  Fe9  1  0.235  0.323  0.269  1.0
  Fe  Fe10  1  0.323  0.235  0.769  1.0
  Fe  Fe11  1  0.677  0.765  0.269  1.0
  O  O12  1  0.283  0.717  0.142  1.0
  O  O13  1  0.717  0.283  0.642  1.0
  O  O14  1  0.450  0.550  0.259  1.0
  O  O15  1  0.550  0.450  0.759  1.0
  O  O16  1  0.921  0.503  0.096  1.0
  O  O17  1  0.079  0.497  0.596  1.0
  O  O18  1  0.497  0.079  0.096  1.0
  O  O19  1  0.503  0.921  0.596  1.0
  O  O20  1  0.922  0.669  0.621  1.0
  O  O21  1  0.078  0.331  0.121  1.0
  O  O22  1  0.331  0.078  0.621  1.0
  O  O23  1  0.669  0.922  0.121  1.0
  O  O24  1  0.738  0.816  0.604  1.0
  O  O25  1  0.262  0.184  0.104  1.0
  O  O26  1  0.184  0.262  0.604  1.0
  O  O27  1  0.816  0.738  0.104  1.0
[/CIF]
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