The structure described by CaLa2CoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ca(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 CaO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), two equivalent La(2), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), two equivalent La(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), two equivalent La(2), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_CaLa2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.604
_cell_length_c   5.611
_cell_angle_alpha   62.452
_cell_angle_beta   62.660
_cell_angle_gamma   62.669
_symmetry_Int_Tables_number   1
_cell_volume   131.701
_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  0.500  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.761  0.761  0.760  1.0
  La  La3  1  0.239  0.239  0.240  1.0
  O  O4  1  0.317  0.790  0.138  1.0
  O  O5  1  0.790  0.139  0.317  1.0
  O  O6  1  0.138  0.316  0.790  1.0
  O  O7  1  0.683  0.210  0.862  1.0
  O  O8  1  0.862  0.684  0.210  1.0
  O  O9  1  0.210  0.861  0.683  1.0
[/CIF]
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The structure described by CaLa2CoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ca(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 CaO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), two equivalent La(2), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), two equivalent La(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), two equivalent La(2), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_CaLa2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.604
_cell_length_c   5.611
_cell_angle_alpha   62.452
_cell_angle_beta   62.660
_cell_angle_gamma   62.669
_symmetry_Int_Tables_number   1
_cell_volume   131.701
_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  0.500  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.761  0.761  0.760  1.0
  La  La3  1  0.239  0.239  0.240  1.0
  O  O4  1  0.317  0.790  0.138  1.0
  O  O5  1  0.790  0.139  0.317  1.0
  O  O6  1  0.138  0.316  0.790  1.0
  O  O7  1  0.683  0.210  0.862  1.0
  O  O8  1  0.862  0.684  0.210  1.0
  O  O9  1  0.210  0.861  0.683  1.0
[/CIF]
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