The material described by BaLa(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. La(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.596
_cell_length_b   5.596
_cell_length_c   5.653
_cell_angle_alpha   119.668
_cell_angle_beta   119.667
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   126.402
_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  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  1.000  1.000  0.000  1.0
  La  La3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.255  0.745  1.000  1.0
  O  O5  1  0.745  0.255  1.000  1.0
  O  O6  1  0.242  0.242  0.485  1.0
  O  O7  1  0.758  0.758  0.515  1.0
  O  O8  1  0.745  0.745  1.000  1.0
  O  O9  1  0.255  0.255  0.000  1.0
[/CIF]
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The material described by BaLa(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. La(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.596
_cell_length_b   5.596
_cell_length_c   5.653
_cell_angle_alpha   119.668
_cell_angle_beta   119.667
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   126.402
_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  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  1.000  1.000  0.000  1.0
  La  La3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.255  0.745  1.000  1.0
  O  O5  1  0.745  0.255  1.000  1.0
  O  O6  1  0.242  0.242  0.485  1.0
  O  O7  1  0.758  0.758  0.515  1.0
  O  O8  1  0.745  0.745  1.000  1.0
  O  O9  1  0.255  0.255  0.000  1.0
[/CIF]
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