The compound described by La2BaFe2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Fe(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form FeO6 octahedra that share corners with five equivalent Fe(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaLa2Fe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.757
_cell_length_b   10.757
_cell_length_c   10.757
_cell_angle_alpha   158.567
_cell_angle_beta   158.567
_cell_angle_gamma   30.493
_symmetry_Int_Tables_number   1
_cell_volume   166.119
_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  0.500  0.500  0.000  1.0
  La  La1  1  0.682  0.682  0.000  1.0
  La  La2  1  0.318  0.318  0.000  1.0
  Fe  Fe3  1  0.902  0.902  0.000  1.0
  Fe  Fe4  1  0.098  0.098  0.000  1.0
  O  O5  1  0.794  0.794  0.000  1.0
  O  O6  1  0.206  0.206  0.000  1.0
  O  O7  1  0.893  0.393  0.500  1.0
  O  O8  1  0.393  0.893  0.500  1.0
  O  O9  1  0.107  0.607  0.500  1.0
  O  O10  1  0.607  0.107  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by La2BaFe2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Fe(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form FeO6 octahedra that share corners with five equivalent Fe(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaLa2Fe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.757
_cell_length_b   10.757
_cell_length_c   10.757
_cell_angle_alpha   158.567
_cell_angle_beta   158.567
_cell_angle_gamma   30.493
_symmetry_Int_Tables_number   1
_cell_volume   166.119
_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  0.500  0.500  0.000  1.0
  La  La1  1  0.682  0.682  0.000  1.0
  La  La2  1  0.318  0.318  0.000  1.0
  Fe  Fe3  1  0.902  0.902  0.000  1.0
  Fe  Fe4  1  0.098  0.098  0.000  1.0
  O  O5  1  0.794  0.794  0.000  1.0
  O  O6  1  0.206  0.206  0.000  1.0
  O  O7  1  0.893  0.393  0.500  1.0
  O  O8  1  0.393  0.893  0.500  1.0
  O  O9  1  0.107  0.607  0.500  1.0
  O  O10  1  0.607  0.107  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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