The crystal structure described by CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic C222_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the third Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. In the third La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), 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 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three Ca(1,1); two equivalent La(1); and one Fe(1) atom to form distorted OCa3La2Fe octahedra that share  a cornercorner with one O(2)Ca2La3Fe octahedra, corners with four equivalent O(1)Ca3La2Fe octahedra, edges with two equivalent O(1)Ca3La2Fe octahedra, and edges with six equivalent O(2)Ca2La3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to two equivalent Ca(1); three La(1,1); and one Fe(1) atom to form distorted OCa2La3Fe octahedra that share  a cornercorner with one O(1)Ca3La2Fe octahedra, corners with four equivalent O(2)Ca2La3Fe octahedra, edges with two equivalent O(2)Ca2La3Fe octahedra, and edges with six equivalent O(1)Ca3La2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ca(1,1); two La(1,1); and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_CaLaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.786
_cell_length_b   6.786
_cell_length_c   5.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.072
_symmetry_Int_Tables_number   1
_cell_volume   188.286
_cell_formula_units_Z   2
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  0.895  0.105  0.250  1.0
  Ca  Ca1  1  0.105  0.895  0.750  1.0
  La  La2  1  0.392  0.608  0.750  1.0
  La  La3  1  0.608  0.392  0.250  1.0
  Fe  Fe4  1  0.246  0.754  0.250  1.0
  Fe  Fe5  1  0.754  0.246  0.750  1.0
  O  O6  1  0.080  0.920  0.250  1.0
  O  O7  1  0.578  0.422  0.750  1.0
  O  O8  1  0.422  0.578  0.250  1.0
  O  O9  1  0.920  0.080  0.750  1.0
  O  O10  1  0.536  0.029  0.033  1.0
  O  O11  1  0.971  0.464  0.467  1.0
  O  O12  1  0.464  0.971  0.533  1.0
  O  O13  1  0.029  0.536  0.967  1.0
[/CIF]
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The crystal structure described by CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic C222_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the third Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. In the third La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), 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 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three Ca(1,1); two equivalent La(1); and one Fe(1) atom to form distorted OCa3La2Fe octahedra that share  a cornercorner with one O(2)Ca2La3Fe octahedra, corners with four equivalent O(1)Ca3La2Fe octahedra, edges with two equivalent O(1)Ca3La2Fe octahedra, and edges with six equivalent O(2)Ca2La3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to two equivalent Ca(1); three La(1,1); and one Fe(1) atom to form distorted OCa2La3Fe octahedra that share  a cornercorner with one O(1)Ca3La2Fe octahedra, corners with four equivalent O(2)Ca2La3Fe octahedra, edges with two equivalent O(2)Ca2La3Fe octahedra, and edges with six equivalent O(1)Ca3La2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ca(1,1); two La(1,1); and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_CaLaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.786
_cell_length_b   6.786
_cell_length_c   5.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.072
_symmetry_Int_Tables_number   1
_cell_volume   188.286
_cell_formula_units_Z   2
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  0.895  0.105  0.250  1.0
  Ca  Ca1  1  0.105  0.895  0.750  1.0
  La  La2  1  0.392  0.608  0.750  1.0
  La  La3  1  0.608  0.392  0.250  1.0
  Fe  Fe4  1  0.246  0.754  0.250  1.0
  Fe  Fe5  1  0.754  0.246  0.750  1.0
  O  O6  1  0.080  0.920  0.250  1.0
  O  O7  1  0.578  0.422  0.750  1.0
  O  O8  1  0.422  0.578  0.250  1.0
  O  O9  1  0.920  0.080  0.750  1.0
  O  O10  1  0.536  0.029  0.033  1.0
  O  O11  1  0.971  0.464  0.467  1.0
  O  O12  1  0.464  0.971  0.533  1.0
  O  O13  1  0.029  0.536  0.967  1.0
[/CIF]
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