The material structure described by BaHoFe4O7 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. Ho(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HoO6 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 Ho(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ho(1), and two equivalent Fe(1) atoms to form distorted OBaHoFe2 tetrahedra that share corners with two equivalent O(3)Fe4 tetrahedra and corners with eight equivalent O(1)BaHoFe2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ho(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 file [CIF]
data_BaHoFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.464
_cell_length_b   6.464
_cell_length_c   6.464
_cell_angle_alpha   121.274
_cell_angle_beta   121.274
_cell_angle_gamma   87.807
_symmetry_Int_Tables_number   1
_cell_volume   187.186
_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
  Ho  Ho1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.620  0.408  0.269  1.0
  Fe  Fe3  1  0.140  0.352  0.731  1.0
  Fe  Fe4  1  0.592  0.860  0.212  1.0
  Fe  Fe5  1  0.648  0.380  0.788  1.0
  O  O6  1  0.222  0.726  0.902  1.0
  O  O7  1  0.824  0.321  0.098  1.0
  O  O8  1  0.274  0.176  0.496  1.0
  O  O9  1  0.679  0.778  0.504  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]
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The material structure described by BaHoFe4O7 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. Ho(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HoO6 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 Ho(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ho(1), and two equivalent Fe(1) atoms to form distorted OBaHoFe2 tetrahedra that share corners with two equivalent O(3)Fe4 tetrahedra and corners with eight equivalent O(1)BaHoFe2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ho(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 file [CIF]
data_BaHoFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.464
_cell_length_b   6.464
_cell_length_c   6.464
_cell_angle_alpha   121.274
_cell_angle_beta   121.274
_cell_angle_gamma   87.807
_symmetry_Int_Tables_number   1
_cell_volume   187.186
_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
  Ho  Ho1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.620  0.408  0.269  1.0
  Fe  Fe3  1  0.140  0.352  0.731  1.0
  Fe  Fe4  1  0.592  0.860  0.212  1.0
  Fe  Fe5  1  0.648  0.380  0.788  1.0
  O  O6  1  0.222  0.726  0.902  1.0
  O  O7  1  0.824  0.321  0.098  1.0
  O  O8  1  0.274  0.176  0.496  1.0
  O  O9  1  0.679  0.778  0.504  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]
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