The material described by Ba2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent La(1)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with five equivalent Fe(2)O6 octahedra. La(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent La(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with six equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with three equivalent La(1)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ba(1), one La(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa3LaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2La(FeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   6.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   189.665
_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  0.667  0.333  0.335  1.0
  Ba  Ba1  1  0.333  0.667  0.665  1.0
  La  La2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.667  0.333  0.834  1.0
  Fe  Fe5  1  0.333  0.667  0.166  1.0
  O  O6  1  0.677  0.839  0.321  1.0
  O  O7  1  0.323  0.161  0.679  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.839  0.677  0.679  1.0
  O  O10  1  0.500  0.000  0.000  1.0
  O  O11  1  0.161  0.323  0.321  1.0
  O  O12  1  0.839  0.161  0.679  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.161  0.839  0.321  1.0
[/CIF]
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The material described by Ba2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent La(1)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with five equivalent Fe(2)O6 octahedra. La(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent La(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with six equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with three equivalent La(1)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ba(1), one La(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa3LaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2La(FeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   6.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   189.665
_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  0.667  0.333  0.335  1.0
  Ba  Ba1  1  0.333  0.667  0.665  1.0
  La  La2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.667  0.333  0.834  1.0
  Fe  Fe5  1  0.333  0.667  0.166  1.0
  O  O6  1  0.677  0.839  0.321  1.0
  O  O7  1  0.323  0.161  0.679  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.839  0.677  0.679  1.0
  O  O10  1  0.500  0.000  0.000  1.0
  O  O11  1  0.161  0.323  0.321  1.0
  O  O12  1  0.839  0.161  0.679  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.161  0.839  0.321  1.0
[/CIF]
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