The compound described by BaYbFe4O7 crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Yb(1)O6 octahedra. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra and faces with four equivalent Ba(1)O12 cuboctahedra. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Yb(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYbFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.463
_cell_length_c   6.463
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   190.856
_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  0.750  0.750  0.750  1.0
  Yb  Yb1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.383  0.383  0.383  1.0
  Fe  Fe3  1  0.383  0.383  0.852  1.0
  Fe  Fe4  1  0.383  0.852  0.383  1.0
  Fe  Fe5  1  0.852  0.383  0.383  1.0
  O  O6  1  0.749  0.251  0.251  1.0
  O  O7  1  0.251  0.749  0.749  1.0
  O  O8  1  0.251  0.749  0.251  1.0
  O  O9  1  0.749  0.251  0.749  1.0
  O  O10  1  0.251  0.251  0.749  1.0
  O  O11  1  0.749  0.749  0.251  1.0
  O  O12  1  0.250  0.250  0.250  1.0
[/CIF]
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The compound described by BaYbFe4O7 crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Yb(1)O6 octahedra. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra and faces with four equivalent Ba(1)O12 cuboctahedra. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Yb(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYbFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.463
_cell_length_c   6.463
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   190.856
_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  0.750  0.750  0.750  1.0
  Yb  Yb1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.383  0.383  0.383  1.0
  Fe  Fe3  1  0.383  0.383  0.852  1.0
  Fe  Fe4  1  0.383  0.852  0.383  1.0
  Fe  Fe5  1  0.852  0.383  0.383  1.0
  O  O6  1  0.749  0.251  0.251  1.0
  O  O7  1  0.251  0.749  0.749  1.0
  O  O8  1  0.251  0.749  0.251  1.0
  O  O9  1  0.749  0.251  0.749  1.0
  O  O10  1  0.251  0.251  0.749  1.0
  O  O11  1  0.749  0.749  0.251  1.0
  O  O12  1  0.250  0.250  0.250  1.0
[/CIF]
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