The material structure described by YBaFe4O7.0 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Fe(2)O4 tetrahedra, edges with nine equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Y(1)O6 octahedra. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, corners with nine equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the second Fe site, Fe(2) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Y(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 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Fe(2) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BaYFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   6.545
_cell_length_c   10.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   389.803
_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  0.667  0.333  0.484  1.0
  Ba  Ba1  1  0.333  0.667  0.984  1.0
  Y  Y2  1  0.667  0.333  0.878  1.0
  Y  Y3  1  0.333  0.667  0.378  1.0
  Fe  Fe4  1  0.828  0.172  0.195  1.0
  Fe  Fe5  1  0.657  0.828  0.695  1.0
  Fe  Fe6  1  0.172  0.343  0.695  1.0
  Fe  Fe7  1  0.828  0.657  0.195  1.0
  Fe  Fe8  1  0.343  0.172  0.195  1.0
  Fe  Fe9  1  0.172  0.828  0.695  1.0
  Fe  Fe10  1  0.000  0.000  0.446  1.0
  Fe  Fe11  1  0.000  0.000  0.946  1.0
  O  O12  1  0.838  0.162  1.000  1.0
  O  O13  1  0.677  0.838  0.500  1.0
  O  O14  1  0.162  0.323  0.500  1.0
  O  O15  1  0.838  0.677  1.000  1.0
  O  O16  1  0.323  0.162  1.000  1.0
  O  O17  1  0.162  0.838  0.500  1.0
  O  O18  1  0.000  0.000  0.761  1.0
  O  O19  1  0.000  0.000  0.261  1.0
  O  O20  1  0.500  0.500  0.260  1.0
  O  O21  1  0.999  0.500  0.760  1.0
  O  O22  1  0.500  0.001  0.760  1.0
  O  O23  1  0.500  0.999  0.260  1.0
  O  O24  1  0.500  0.500  0.760  1.0
  O  O25  1  0.001  0.500  0.260  1.0
[/CIF]
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The material structure described by YBaFe4O7.0 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Fe(2)O4 tetrahedra, edges with nine equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Y(1)O6 octahedra. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, corners with nine equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the second Fe site, Fe(2) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Y(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 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Fe(2) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Y(1), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BaYFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   6.545
_cell_length_c   10.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   389.803
_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  0.667  0.333  0.484  1.0
  Ba  Ba1  1  0.333  0.667  0.984  1.0
  Y  Y2  1  0.667  0.333  0.878  1.0
  Y  Y3  1  0.333  0.667  0.378  1.0
  Fe  Fe4  1  0.828  0.172  0.195  1.0
  Fe  Fe5  1  0.657  0.828  0.695  1.0
  Fe  Fe6  1  0.172  0.343  0.695  1.0
  Fe  Fe7  1  0.828  0.657  0.195  1.0
  Fe  Fe8  1  0.343  0.172  0.195  1.0
  Fe  Fe9  1  0.172  0.828  0.695  1.0
  Fe  Fe10  1  0.000  0.000  0.446  1.0
  Fe  Fe11  1  0.000  0.000  0.946  1.0
  O  O12  1  0.838  0.162  1.000  1.0
  O  O13  1  0.677  0.838  0.500  1.0
  O  O14  1  0.162  0.323  0.500  1.0
  O  O15  1  0.838  0.677  1.000  1.0
  O  O16  1  0.323  0.162  1.000  1.0
  O  O17  1  0.162  0.838  0.500  1.0
  O  O18  1  0.000  0.000  0.761  1.0
  O  O19  1  0.000  0.000  0.261  1.0
  O  O20  1  0.500  0.500  0.260  1.0
  O  O21  1  0.999  0.500  0.760  1.0
  O  O22  1  0.500  0.001  0.760  1.0
  O  O23  1  0.500  0.999  0.260  1.0
  O  O24  1  0.500  0.500  0.760  1.0
  O  O25  1  0.001  0.500  0.260  1.0
[/CIF]
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