The material structure described by CaLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent La(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent La(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_CaLa2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.599
_cell_length_b   5.631
_cell_length_c   5.779
_cell_angle_alpha   117.374
_cell_angle_beta   91.120
_cell_angle_gamma   117.096
_symmetry_Int_Tables_number   1
_cell_volume   137.858
_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
  Ca  Ca0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  1.000  1.000  0.000  1.0
  La  La2  1  0.755  0.476  0.230  1.0
  La  La3  1  0.245  0.524  0.770  1.0
  O  O4  1  0.778  0.526  0.651  1.0
  O  O5  1  0.143  0.863  0.178  1.0
  O  O6  1  0.317  0.106  0.861  1.0
  O  O7  1  0.222  0.474  0.349  1.0
  O  O8  1  0.683  0.894  0.139  1.0
  O  O9  1  0.857  0.137  0.822  1.0
[/CIF]
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The material structure described by CaLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent La(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent La(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_CaLa2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.599
_cell_length_b   5.631
_cell_length_c   5.779
_cell_angle_alpha   117.374
_cell_angle_beta   91.120
_cell_angle_gamma   117.096
_symmetry_Int_Tables_number   1
_cell_volume   137.858
_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
  Ca  Ca0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  1.000  1.000  0.000  1.0
  La  La2  1  0.755  0.476  0.230  1.0
  La  La3  1  0.245  0.524  0.770  1.0
  O  O4  1  0.778  0.526  0.651  1.0
  O  O5  1  0.143  0.863  0.178  1.0
  O  O6  1  0.317  0.106  0.861  1.0
  O  O7  1  0.222  0.474  0.349  1.0
  O  O8  1  0.683  0.894  0.139  1.0
  O  O9  1  0.857  0.137  0.822  1.0
[/CIF]
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