The material structure described by Ba3Fe3O8 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(6), two equivalent O(7), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(5), two equivalent O(7), four equivalent O(4), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Fe(3)O6 octahedra, and faces with two equivalent Fe(2)O5 square pyramids. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted q6 geometry to one O(3), one O(7), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of face and corner-sharing FeO5 square pyramids. In the second Fe site, Fe(2) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form FeO5 square pyramids that share corners with three equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the third Fe site, Fe(3) is bonded to one O(5), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O5 square pyramids, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Fe(3)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the second O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the third O site, O(7) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(1) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-68°. In the fifth O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Fe(1), and one Fe(2) atom. In the sixth O site, O(3) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-68°. In the seventh O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Ba3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.858
_cell_length_c   14.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.775
_symmetry_Int_Tables_number   1
_cell_volume   417.463
_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  0.332  0.668  0.853  1.0
  Ba  Ba1  1  0.332  0.668  0.147  1.0
  Ba  Ba2  1  1.000  0.000  0.000  1.0
  Ba  Ba3  1  0.993  0.007  0.500  1.0
  Ba  Ba4  1  0.672  0.328  0.339  1.0
  Ba  Ba5  1  0.672  0.328  0.661  1.0
  Fe  Fe6  1  0.359  0.641  0.590  1.0
  Fe  Fe7  1  0.359  0.641  0.410  1.0
  Fe  Fe8  1  0.980  0.020  0.761  1.0
  Fe  Fe9  1  0.980  0.020  0.239  1.0
  Fe  Fe10  1  0.662  0.338  0.094  1.0
  Fe  Fe11  1  0.662  0.338  0.906  1.0
  O  O12  1  0.044  0.519  0.500  1.0
  O  O13  1  0.160  0.328  0.332  1.0
  O  O14  1  0.160  0.328  0.668  1.0
  O  O15  1  0.481  0.956  0.500  1.0
  O  O16  1  0.506  0.494  0.500  1.0
  O  O17  1  0.326  0.153  0.820  1.0
  O  O18  1  0.326  0.153  0.180  1.0
  O  O19  1  0.672  0.840  0.332  1.0
  O  O20  1  0.672  0.840  0.668  1.0
  O  O21  1  0.509  0.491  0.000  1.0
  O  O22  1  0.502  0.035  0.000  1.0
  O  O23  1  0.847  0.674  0.820  1.0
  O  O24  1  0.847  0.674  0.180  1.0
  O  O25  1  0.965  0.498  0.000  1.0
  O  O26  1  0.827  0.173  0.166  1.0
  O  O27  1  0.827  0.173  0.834  1.0
[/CIF]
.
The material structure described by Ba3Fe3O8 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(6), two equivalent O(7), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(5), two equivalent O(7), four equivalent O(4), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Fe(3)O6 octahedra, and faces with two equivalent Fe(2)O5 square pyramids. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted q6 geometry to one O(3), one O(7), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of face and corner-sharing FeO5 square pyramids. In the second Fe site, Fe(2) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form FeO5 square pyramids that share corners with three equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the third Fe site, Fe(3) is bonded to one O(5), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O5 square pyramids, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Fe(3)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-62°. In the second O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the third O site, O(7) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(1) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-68°. In the fifth O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Fe(1), and one Fe(2) atom. In the sixth O site, O(3) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(1) atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-68°. In the seventh O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_Ba3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.858
_cell_length_c   14.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.775
_symmetry_Int_Tables_number   1
_cell_volume   417.463
_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  0.332  0.668  0.853  1.0
  Ba  Ba1  1  0.332  0.668  0.147  1.0
  Ba  Ba2  1  1.000  0.000  0.000  1.0
  Ba  Ba3  1  0.993  0.007  0.500  1.0
  Ba  Ba4  1  0.672  0.328  0.339  1.0
  Ba  Ba5  1  0.672  0.328  0.661  1.0
  Fe  Fe6  1  0.359  0.641  0.590  1.0
  Fe  Fe7  1  0.359  0.641  0.410  1.0
  Fe  Fe8  1  0.980  0.020  0.761  1.0
  Fe  Fe9  1  0.980  0.020  0.239  1.0
  Fe  Fe10  1  0.662  0.338  0.094  1.0
  Fe  Fe11  1  0.662  0.338  0.906  1.0
  O  O12  1  0.044  0.519  0.500  1.0
  O  O13  1  0.160  0.328  0.332  1.0
  O  O14  1  0.160  0.328  0.668  1.0
  O  O15  1  0.481  0.956  0.500  1.0
  O  O16  1  0.506  0.494  0.500  1.0
  O  O17  1  0.326  0.153  0.820  1.0
  O  O18  1  0.326  0.153  0.180  1.0
  O  O19  1  0.672  0.840  0.332  1.0
  O  O20  1  0.672  0.840  0.668  1.0
  O  O21  1  0.509  0.491  0.000  1.0
  O  O22  1  0.502  0.035  0.000  1.0
  O  O23  1  0.847  0.674  0.820  1.0
  O  O24  1  0.847  0.674  0.180  1.0
  O  O25  1  0.965  0.498  0.000  1.0
  O  O26  1  0.827  0.173  0.166  1.0
  O  O27  1  0.827  0.173  0.834  1.0
[/CIF]
.