The material structure described by YBa2Fe3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(2)O6 octahedra, and faces with four equivalent Fe(1)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Fe(1)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_Ba2YFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   3.969
_cell_length_c   12.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.456
_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  0.500  0.500  0.162  1.0
  Ba  Ba1  1  0.500  0.500  0.838  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.340  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.660  1.0
  O  O6  1  0.000  0.500  0.384  1.0
  O  O7  1  0.500  0.000  0.384  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.185  1.0
  O  O10  1  0.000  0.500  0.616  1.0
  O  O11  1  0.500  0.000  0.616  1.0
  O  O12  1  0.000  0.000  0.815  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
.
The material structure described by YBa2Fe3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(2)O6 octahedra, and faces with four equivalent Fe(1)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Fe(1)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_Ba2YFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   3.969
_cell_length_c   12.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.456
_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  0.500  0.500  0.162  1.0
  Ba  Ba1  1  0.500  0.500  0.838  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.340  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.660  1.0
  O  O6  1  0.000  0.500  0.384  1.0
  O  O7  1  0.500  0.000  0.384  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.185  1.0
  O  O10  1  0.000  0.500  0.616  1.0
  O  O11  1  0.500  0.000  0.616  1.0
  O  O12  1  0.000  0.000  0.815  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
.