The crystal structure described by Ba3FeO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(2), one O(4), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. In the second O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 30-38°. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3FeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.288
_cell_length_b   8.357
_cell_length_c   10.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   638.795
_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  0.621  0.250  0.972  1.0
  Ba  Ba1  1  0.121  0.750  0.528  1.0
  Ba  Ba2  1  0.379  0.750  0.028  1.0
  Ba  Ba3  1  0.879  0.250  0.472  1.0
  Ba  Ba4  1  0.423  0.025  0.318  1.0
  Ba  Ba5  1  0.923  0.975  0.182  1.0
  Ba  Ba6  1  0.577  0.525  0.682  1.0
  Ba  Ba7  1  0.077  0.475  0.818  1.0
  Ba  Ba8  1  0.577  0.975  0.682  1.0
  Ba  Ba9  1  0.077  0.025  0.818  1.0
  Ba  Ba10  1  0.423  0.475  0.318  1.0
  Ba  Ba11  1  0.923  0.525  0.182  1.0
  Fe  Fe12  1  0.301  0.250  0.593  1.0
  Fe  Fe13  1  0.801  0.750  0.907  1.0
  Fe  Fe14  1  0.699  0.750  0.407  1.0
  Fe  Fe15  1  0.199  0.250  0.093  1.0
  O  O16  1  0.833  0.250  0.719  1.0
  O  O17  1  0.333  0.750  0.781  1.0
  O  O18  1  0.167  0.750  0.281  1.0
  O  O19  1  0.667  0.250  0.219  1.0
  O  O20  1  0.502  0.250  0.498  1.0
  O  O21  1  0.002  0.750  0.002  1.0
  O  O22  1  0.498  0.750  0.502  1.0
  O  O23  1  0.998  0.250  0.998  1.0
  O  O24  1  0.286  0.056  0.064  1.0
  O  O25  1  0.786  0.944  0.436  1.0
  O  O26  1  0.714  0.556  0.936  1.0
  O  O27  1  0.214  0.444  0.564  1.0
  O  O28  1  0.714  0.944  0.936  1.0
  O  O29  1  0.214  0.056  0.564  1.0
  O  O30  1  0.286  0.444  0.064  1.0
  O  O31  1  0.786  0.556  0.436  1.0
  O  O32  1  0.160  0.250  0.264  1.0
  O  O33  1  0.660  0.750  0.236  1.0
  O  O34  1  0.840  0.750  0.736  1.0
  O  O35  1  0.340  0.250  0.764  1.0
[/CIF]
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The crystal structure described by Ba3FeO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(2), one O(4), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. In the second O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 30-38°. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3FeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.288
_cell_length_b   8.357
_cell_length_c   10.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   638.795
_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  0.621  0.250  0.972  1.0
  Ba  Ba1  1  0.121  0.750  0.528  1.0
  Ba  Ba2  1  0.379  0.750  0.028  1.0
  Ba  Ba3  1  0.879  0.250  0.472  1.0
  Ba  Ba4  1  0.423  0.025  0.318  1.0
  Ba  Ba5  1  0.923  0.975  0.182  1.0
  Ba  Ba6  1  0.577  0.525  0.682  1.0
  Ba  Ba7  1  0.077  0.475  0.818  1.0
  Ba  Ba8  1  0.577  0.975  0.682  1.0
  Ba  Ba9  1  0.077  0.025  0.818  1.0
  Ba  Ba10  1  0.423  0.475  0.318  1.0
  Ba  Ba11  1  0.923  0.525  0.182  1.0
  Fe  Fe12  1  0.301  0.250  0.593  1.0
  Fe  Fe13  1  0.801  0.750  0.907  1.0
  Fe  Fe14  1  0.699  0.750  0.407  1.0
  Fe  Fe15  1  0.199  0.250  0.093  1.0
  O  O16  1  0.833  0.250  0.719  1.0
  O  O17  1  0.333  0.750  0.781  1.0
  O  O18  1  0.167  0.750  0.281  1.0
  O  O19  1  0.667  0.250  0.219  1.0
  O  O20  1  0.502  0.250  0.498  1.0
  O  O21  1  0.002  0.750  0.002  1.0
  O  O22  1  0.498  0.750  0.502  1.0
  O  O23  1  0.998  0.250  0.998  1.0
  O  O24  1  0.286  0.056  0.064  1.0
  O  O25  1  0.786  0.944  0.436  1.0
  O  O26  1  0.714  0.556  0.936  1.0
  O  O27  1  0.214  0.444  0.564  1.0
  O  O28  1  0.714  0.944  0.936  1.0
  O  O29  1  0.214  0.056  0.564  1.0
  O  O30  1  0.286  0.444  0.064  1.0
  O  O31  1  0.786  0.556  0.436  1.0
  O  O32  1  0.160  0.250  0.264  1.0
  O  O33  1  0.660  0.750  0.236  1.0
  O  O34  1  0.840  0.750  0.736  1.0
  O  O35  1  0.340  0.250  0.764  1.0
[/CIF]
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