The crystal structure described by BaFeO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_BaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   9.197
_cell_length_c   7.423
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.391
_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  0.750  0.816  0.343  1.0
  Ba  Ba1  1  0.250  0.184  0.657  1.0
  Ba  Ba2  1  0.250  0.684  0.843  1.0
  Ba  Ba3  1  0.750  0.316  0.157  1.0
  Fe  Fe4  1  0.750  0.938  0.810  1.0
  Fe  Fe5  1  0.250  0.062  0.190  1.0
  Fe  Fe6  1  0.250  0.562  0.310  1.0
  Fe  Fe7  1  0.750  0.438  0.690  1.0
  O  O8  1  0.750  0.602  0.603  1.0
  O  O9  1  0.250  0.398  0.397  1.0
  O  O10  1  0.250  0.898  0.103  1.0
  O  O11  1  0.750  0.102  0.897  1.0
  O  O12  1  0.750  0.806  0.962  1.0
  O  O13  1  0.250  0.194  0.038  1.0
  O  O14  1  0.250  0.694  0.462  1.0
  O  O15  1  0.750  0.306  0.538  1.0
  O  O16  1  0.989  0.917  0.679  1.0
  O  O17  1  0.011  0.083  0.321  1.0
  O  O18  1  0.011  0.583  0.179  1.0
  O  O19  1  0.489  0.083  0.321  1.0
  O  O20  1  0.989  0.417  0.821  1.0
  O  O21  1  0.511  0.917  0.679  1.0
  O  O22  1  0.511  0.417  0.821  1.0
  O  O23  1  0.489  0.583  0.179  1.0
[/CIF]
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The crystal structure described by BaFeO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_BaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   9.197
_cell_length_c   7.423
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.391
_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  0.750  0.816  0.343  1.0
  Ba  Ba1  1  0.250  0.184  0.657  1.0
  Ba  Ba2  1  0.250  0.684  0.843  1.0
  Ba  Ba3  1  0.750  0.316  0.157  1.0
  Fe  Fe4  1  0.750  0.938  0.810  1.0
  Fe  Fe5  1  0.250  0.062  0.190  1.0
  Fe  Fe6  1  0.250  0.562  0.310  1.0
  Fe  Fe7  1  0.750  0.438  0.690  1.0
  O  O8  1  0.750  0.602  0.603  1.0
  O  O9  1  0.250  0.398  0.397  1.0
  O  O10  1  0.250  0.898  0.103  1.0
  O  O11  1  0.750  0.102  0.897  1.0
  O  O12  1  0.750  0.806  0.962  1.0
  O  O13  1  0.250  0.194  0.038  1.0
  O  O14  1  0.250  0.694  0.462  1.0
  O  O15  1  0.750  0.306  0.538  1.0
  O  O16  1  0.989  0.917  0.679  1.0
  O  O17  1  0.011  0.083  0.321  1.0
  O  O18  1  0.011  0.583  0.179  1.0
  O  O19  1  0.489  0.083  0.321  1.0
  O  O20  1  0.989  0.417  0.821  1.0
  O  O21  1  0.511  0.917  0.679  1.0
  O  O22  1  0.511  0.417  0.821  1.0
  O  O23  1  0.489  0.583  0.179  1.0
[/CIF]
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