The structure described by CaLaNbCoO6 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(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. 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 Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra. is represented by the CIF file [CIF]
data_CaLaNbCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.568
_cell_length_b   5.745
_cell_length_c   7.983
_cell_angle_alpha   90.010
_cell_angle_beta   90.326
_cell_angle_gamma   89.973
_symmetry_Int_Tables_number   1
_cell_volume   255.334
_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  0.515  0.555  0.747  1.0
  Ca  Ca1  1  0.015  0.945  0.247  1.0
  Co  Co2  1  0.999  0.499  1.000  1.0
  Co  Co3  1  0.499  0.001  0.500  1.0
  La  La4  1  0.488  0.448  0.253  1.0
  La  La5  1  0.988  0.052  0.753  1.0
  Nb  Nb6  1  1.000  0.505  0.501  1.0
  Nb  Nb7  1  0.500  0.995  0.002  1.0
  O  O8  1  0.707  0.307  0.547  1.0
  O  O9  1  0.207  0.193  0.047  1.0
  O  O10  1  0.291  0.702  0.453  1.0
  O  O11  1  0.791  0.799  0.953  1.0
  O  O12  1  0.803  0.789  0.553  1.0
  O  O13  1  0.304  0.710  0.053  1.0
  O  O14  1  0.191  0.214  0.445  1.0
  O  O15  1  0.691  0.286  0.946  1.0
  O  O16  1  0.406  0.964  0.757  1.0
  O  O17  1  0.906  0.536  0.257  1.0
  O  O18  1  0.599  0.030  0.243  1.0
  O  O19  1  0.099  0.470  0.743  1.0
[/CIF]
.
The structure described by CaLaNbCoO6 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(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Nb(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 NbO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. 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 Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra. is represented by the CIF file [CIF]
data_CaLaNbCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.568
_cell_length_b   5.745
_cell_length_c   7.983
_cell_angle_alpha   90.010
_cell_angle_beta   90.326
_cell_angle_gamma   89.973
_symmetry_Int_Tables_number   1
_cell_volume   255.334
_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  0.515  0.555  0.747  1.0
  Ca  Ca1  1  0.015  0.945  0.247  1.0
  Co  Co2  1  0.999  0.499  1.000  1.0
  Co  Co3  1  0.499  0.001  0.500  1.0
  La  La4  1  0.488  0.448  0.253  1.0
  La  La5  1  0.988  0.052  0.753  1.0
  Nb  Nb6  1  1.000  0.505  0.501  1.0
  Nb  Nb7  1  0.500  0.995  0.002  1.0
  O  O8  1  0.707  0.307  0.547  1.0
  O  O9  1  0.207  0.193  0.047  1.0
  O  O10  1  0.291  0.702  0.453  1.0
  O  O11  1  0.791  0.799  0.953  1.0
  O  O12  1  0.803  0.789  0.553  1.0
  O  O13  1  0.304  0.710  0.053  1.0
  O  O14  1  0.191  0.214  0.445  1.0
  O  O15  1  0.691  0.286  0.946  1.0
  O  O16  1  0.406  0.964  0.757  1.0
  O  O17  1  0.906  0.536  0.257  1.0
  O  O18  1  0.599  0.030  0.243  1.0
  O  O19  1  0.099  0.470  0.743  1.0
[/CIF]
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