The crystal structure described by CaLaFeCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_CaLaFeCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.459
_cell_length_b   5.479
_cell_length_c   9.505
_cell_angle_alpha   54.994
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.859
_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  0.714  0.741  0.750  1.0
  Ca  Ca1  1  0.286  0.741  0.250  1.0
  La  La2  1  0.224  0.254  0.751  1.0
  La  La3  1  0.776  0.254  0.251  1.0
  Fe  Fe4  1  0.750  0.000  1.000  1.0
  Fe  Fe5  1  0.250  0.000  0.500  1.0
  Co  Co6  1  0.751  0.500  0.500  1.0
  Co  Co7  1  0.249  0.500  0.000  1.0
  O  O8  1  0.239  0.171  0.251  1.0
  O  O9  1  0.029  0.743  0.042  1.0
  O  O10  1  0.024  0.333  0.460  1.0
  O  O11  1  0.976  0.333  0.960  1.0
  O  O12  1  0.971  0.743  0.542  1.0
  O  O13  1  0.761  0.171  0.751  1.0
  O  O14  1  0.735  0.821  0.248  1.0
  O  O15  1  0.526  0.260  0.462  1.0
  O  O16  1  0.519  0.677  0.037  1.0
  O  O17  1  0.481  0.677  0.537  1.0
  O  O18  1  0.474  0.260  0.962  1.0
  O  O19  1  0.265  0.821  0.748  1.0
[/CIF]
.
The crystal structure described by CaLaFeCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Fe(1), and one Co(1) atom. is represented by the CIF card [CIF]
data_CaLaFeCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.459
_cell_length_b   5.479
_cell_length_c   9.505
_cell_angle_alpha   54.994
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.859
_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  0.714  0.741  0.750  1.0
  Ca  Ca1  1  0.286  0.741  0.250  1.0
  La  La2  1  0.224  0.254  0.751  1.0
  La  La3  1  0.776  0.254  0.251  1.0
  Fe  Fe4  1  0.750  0.000  1.000  1.0
  Fe  Fe5  1  0.250  0.000  0.500  1.0
  Co  Co6  1  0.751  0.500  0.500  1.0
  Co  Co7  1  0.249  0.500  0.000  1.0
  O  O8  1  0.239  0.171  0.251  1.0
  O  O9  1  0.029  0.743  0.042  1.0
  O  O10  1  0.024  0.333  0.460  1.0
  O  O11  1  0.976  0.333  0.960  1.0
  O  O12  1  0.971  0.743  0.542  1.0
  O  O13  1  0.761  0.171  0.751  1.0
  O  O14  1  0.735  0.821  0.248  1.0
  O  O15  1  0.526  0.260  0.462  1.0
  O  O16  1  0.519  0.677  0.037  1.0
  O  O17  1  0.481  0.677  0.537  1.0
  O  O18  1  0.474  0.260  0.962  1.0
  O  O19  1  0.265  0.821  0.748  1.0
[/CIF]
.