The compound described by YBaFe2O5 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O5 square pyramids, and faces with four equivalent Fe(2)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO5 square pyramids that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Fe(2)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 square pyramids that share corners with two equivalent Fe(2)O5 square pyramids, corners with three equivalent Fe(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.971
_cell_length_b   3.974
_cell_length_c   7.704
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.577
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.731  1.0
  Fe  Fe2  1  0.500  0.500  0.269  1.0
  O  O3  1  0.500  0.000  0.685  1.0
  O  O4  1  1.000  0.500  0.316  1.0
  O  O5  1  0.500  0.000  0.315  1.0
  O  O6  1  0.500  0.500  1.000  1.0
  O  O7  1  1.000  0.500  0.684  1.0
  Y  Y8  1  1.000  1.000  0.500  1.0
[/CIF]
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The compound described by YBaFe2O5 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O5 square pyramids, and faces with four equivalent Fe(2)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO5 square pyramids that share corners with two equivalent Fe(1)O5 square pyramids, corners with three equivalent Fe(2)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 square pyramids that share corners with two equivalent Fe(2)O5 square pyramids, corners with three equivalent Fe(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.971
_cell_length_b   3.974
_cell_length_c   7.704
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.577
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.731  1.0
  Fe  Fe2  1  0.500  0.500  0.269  1.0
  O  O3  1  0.500  0.000  0.685  1.0
  O  O4  1  1.000  0.500  0.316  1.0
  O  O5  1  0.500  0.000  0.315  1.0
  O  O6  1  0.500  0.500  1.000  1.0
  O  O7  1  1.000  0.500  0.684  1.0
  Y  Y8  1  1.000  1.000  0.500  1.0
[/CIF]
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