The structure described by CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent La(1), and one Fe(1) atom to form distorted OCaLa4Fe octahedra that share  a cornercorner with one O(2)Ca4LaFe octahedra, corners with four equivalent O(1)CaLa4Fe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Ca(1), one La(1), and one Fe(1) atom to form distorted OCa4LaFe octahedra that share  a cornercorner with one O(1)CaLa4Fe octahedra, corners with four equivalent O(2)Ca4LaFe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Fe(1) atoms to form distorted OCa2La2Fe2 octahedra that share corners with two equivalent O(3)Ca2La2Fe2 octahedra, corners with six equivalent O(2)Ca4LaFe octahedra, corners with six equivalent O(1)CaLa4Fe octahedra, edges with two equivalent O(3)Ca2La2Fe2 octahedra, faces with two equivalent O(2)Ca4LaFe octahedra, faces with two equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 7-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.735
_cell_length_c   6.735
_cell_angle_alpha   146.284
_cell_angle_beta   146.284
_cell_angle_gamma   48.426
_symmetry_Int_Tables_number   1
_cell_volume   93.746
_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  0.641  0.641  0.000  1.0
  La  La1  1  0.357  0.357  0.000  1.0
  Fe  Fe2  1  0.007  0.007  0.000  1.0
  O  O3  1  0.826  0.826  0.000  1.0
  O  O4  1  0.172  0.172  0.000  1.0
  O  O5  1  0.998  0.498  0.500  1.0
  O  O6  1  0.498  0.998  0.500  1.0
[/CIF]
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The structure described by CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent La(1), and one Fe(1) atom to form distorted OCaLa4Fe octahedra that share  a cornercorner with one O(2)Ca4LaFe octahedra, corners with four equivalent O(1)CaLa4Fe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Ca(1), one La(1), and one Fe(1) atom to form distorted OCa4LaFe octahedra that share  a cornercorner with one O(1)CaLa4Fe octahedra, corners with four equivalent O(2)Ca4LaFe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Fe(1) atoms to form distorted OCa2La2Fe2 octahedra that share corners with two equivalent O(3)Ca2La2Fe2 octahedra, corners with six equivalent O(2)Ca4LaFe octahedra, corners with six equivalent O(1)CaLa4Fe octahedra, edges with two equivalent O(3)Ca2La2Fe2 octahedra, faces with two equivalent O(2)Ca4LaFe octahedra, faces with two equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 7-52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.735
_cell_length_c   6.735
_cell_angle_alpha   146.284
_cell_angle_beta   146.284
_cell_angle_gamma   48.426
_symmetry_Int_Tables_number   1
_cell_volume   93.746
_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  0.641  0.641  0.000  1.0
  La  La1  1  0.357  0.357  0.000  1.0
  Fe  Fe2  1  0.007  0.007  0.000  1.0
  O  O3  1  0.826  0.826  0.000  1.0
  O  O4  1  0.172  0.172  0.000  1.0
  O  O5  1  0.998  0.498  0.500  1.0
  O  O6  1  0.498  0.998  0.500  1.0
[/CIF]
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