The crystal structure described by BaDyFe4O7 crystallizes in the tetragonal I-4 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Dy(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form DyO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Dy(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Dy(1), and two equivalent Fe(1) atoms to form distorted OBaDyFe2 tetrahedra that share corners with two equivalent O(3)Fe4 tetrahedra and corners with eight equivalent O(1)BaDyFe2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Dy(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Fe(1) atoms to form corner-sharing OFe4 tetrahedra. is represented by the CIF card [CIF]
data_BaDyFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   6.477
_cell_angle_alpha   121.251
_cell_angle_beta   121.251
_cell_angle_gamma   87.846
_symmetry_Int_Tables_number   1
_cell_volume   188.356
_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  0.250  0.750  0.500  1.0
  Dy  Dy1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.621  0.409  0.269  1.0
  Fe  Fe3  1  0.139  0.351  0.731  1.0
  Fe  Fe4  1  0.591  0.861  0.212  1.0
  Fe  Fe5  1  0.649  0.379  0.788  1.0
  O  O6  1  0.223  0.725  0.901  1.0
  O  O7  1  0.824  0.322  0.099  1.0
  O  O8  1  0.275  0.176  0.498  1.0
  O  O9  1  0.678  0.777  0.502  1.0
  O  O10  1  0.755  0.755  0.000  1.0
  O  O11  1  0.245  0.245  0.000  1.0
  O  O12  1  0.750  0.250  0.500  1.0
[/CIF]
.
The crystal structure described by BaDyFe4O7 crystallizes in the tetragonal I-4 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Dy(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form DyO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Dy(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Dy(1), and two equivalent Fe(1) atoms to form distorted OBaDyFe2 tetrahedra that share corners with two equivalent O(3)Fe4 tetrahedra and corners with eight equivalent O(1)BaDyFe2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Dy(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Fe(1) atoms to form corner-sharing OFe4 tetrahedra. is represented by the CIF card [CIF]
data_BaDyFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   6.477
_cell_angle_alpha   121.251
_cell_angle_beta   121.251
_cell_angle_gamma   87.846
_symmetry_Int_Tables_number   1
_cell_volume   188.356
_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  0.250  0.750  0.500  1.0
  Dy  Dy1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.621  0.409  0.269  1.0
  Fe  Fe3  1  0.139  0.351  0.731  1.0
  Fe  Fe4  1  0.591  0.861  0.212  1.0
  Fe  Fe5  1  0.649  0.379  0.788  1.0
  O  O6  1  0.223  0.725  0.901  1.0
  O  O7  1  0.824  0.322  0.099  1.0
  O  O8  1  0.275  0.176  0.498  1.0
  O  O9  1  0.678  0.777  0.502  1.0
  O  O10  1  0.755  0.755  0.000  1.0
  O  O11  1  0.245  0.245  0.000  1.0
  O  O12  1  0.750  0.250  0.500  1.0
[/CIF]
.