The material structure described by Ba3Fe2O5Br crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Fe2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.151
_cell_length_b   4.151
_cell_length_c   12.251
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.106
_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
  Ba  Ba1  1  0.000  0.000  0.685  1.0
  Ba  Ba2  1  0.000  0.000  0.315  1.0
  Fe  Fe3  1  0.500  0.500  0.842  1.0
  Fe  Fe4  1  0.500  0.500  0.158  1.0
  Br  Br5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.811  1.0
  O  O7  1  0.000  0.500  0.811  1.0
  O  O8  1  0.500  0.000  0.189  1.0
  O  O9  1  0.000  0.500  0.189  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Ba3Fe2O5Br crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Fe2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.151
_cell_length_b   4.151
_cell_length_c   12.251
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.106
_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
  Ba  Ba1  1  0.000  0.000  0.685  1.0
  Ba  Ba2  1  0.000  0.000  0.315  1.0
  Fe  Fe3  1  0.500  0.500  0.842  1.0
  Fe  Fe4  1  0.500  0.500  0.158  1.0
  Br  Br5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.811  1.0
  O  O7  1  0.000  0.500  0.811  1.0
  O  O8  1  0.500  0.000  0.189  1.0
  O  O9  1  0.000  0.500  0.189  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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