The structure described by BaYbFe4O7 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Yb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form YbO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and corners with six equivalent Fe(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form FeO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with four equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-67°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form FeO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Yb(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Yb(1), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a tetrahedral geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYbFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   6.400
_cell_length_c   6.351
_cell_angle_alpha   61.735
_cell_angle_beta   61.735
_cell_angle_gamma   92.973
_symmetry_Int_Tables_number   1
_cell_volume   188.585
_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  0.749  0.251  0.500  1.0
  Yb  Yb1  1  0.994  0.006  0.000  1.0
  Fe  Fe2  1  0.382  0.147  0.215  1.0
  Fe  Fe3  1  0.853  0.618  0.785  1.0
  Fe  Fe4  1  0.354  0.600  0.272  1.0
  Fe  Fe5  1  0.400  0.646  0.728  1.0
  O  O6  1  0.755  0.819  0.504  1.0
  O  O7  1  0.181  0.245  0.496  1.0
  O  O8  1  0.315  0.293  0.909  1.0
  O  O9  1  0.707  0.685  0.091  1.0
  O  O10  1  0.258  0.742  0.000  1.0
  O  O11  1  0.752  0.248  0.000  1.0
  O  O12  1  0.254  0.746  0.500  1.0
[/CIF]
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The structure described by BaYbFe4O7 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Yb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form YbO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and corners with six equivalent Fe(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form FeO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with four equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-67°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form FeO4 tetrahedra that share corners with three equivalent Yb(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Yb(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Yb(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Yb(1), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a tetrahedral geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYbFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   6.400
_cell_length_c   6.351
_cell_angle_alpha   61.735
_cell_angle_beta   61.735
_cell_angle_gamma   92.973
_symmetry_Int_Tables_number   1
_cell_volume   188.585
_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  0.749  0.251  0.500  1.0
  Yb  Yb1  1  0.994  0.006  0.000  1.0
  Fe  Fe2  1  0.382  0.147  0.215  1.0
  Fe  Fe3  1  0.853  0.618  0.785  1.0
  Fe  Fe4  1  0.354  0.600  0.272  1.0
  Fe  Fe5  1  0.400  0.646  0.728  1.0
  O  O6  1  0.755  0.819  0.504  1.0
  O  O7  1  0.181  0.245  0.496  1.0
  O  O8  1  0.315  0.293  0.909  1.0
  O  O9  1  0.707  0.685  0.091  1.0
  O  O10  1  0.258  0.742  0.000  1.0
  O  O11  1  0.752  0.248  0.000  1.0
  O  O12  1  0.254  0.746  0.500  1.0
[/CIF]
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