The material structure described by CaLa2CoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Ca site, Ca(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) 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 four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(5), two equivalent O(6), two equivalent O(9), and three equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(3), one O(6), one O(9), two equivalent O(1), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(12), one O(7), two equivalent O(11), two equivalent O(8), and three equivalent O(4) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(8), two equivalent O(3), and two equivalent O(7) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)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(11), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(4), 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), three equivalent La(1), and one Co(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), two equivalent La(4), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent La(3), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 4-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 4-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one La(3), two equivalent La(4), and one Co(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one La(4), two equivalent La(3), and one Co(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one La(4), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(2), one La(4), two equivalent La(3), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), one La(3), one La(4), and one Co(1) atom. is represented by the CIF file [CIF]
data_CaLa2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   5.598
_cell_length_c   19.014
_cell_angle_alpha   83.638
_cell_angle_beta   83.234
_cell_angle_gamma   62.723
_symmetry_Int_Tables_number   1
_cell_volume   529.932
_cell_formula_units_Z   4
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  0.621  0.627  0.124  1.0
  Ca  Ca1  1  0.879  0.873  0.376  1.0
  Ca  Ca2  1  0.125  0.125  0.625  1.0
  Ca  Ca3  1  0.375  0.375  0.875  1.0
  La  La4  1  0.948  0.951  0.190  1.0
  La  La5  1  0.205  0.196  0.441  1.0
  La  La6  1  0.454  0.449  0.690  1.0
  La  La7  1  0.702  0.700  0.939  1.0
  La  La8  1  0.296  0.303  0.060  1.0
  La  La9  1  0.551  0.549  0.310  1.0
  La  La10  1  0.797  0.801  0.561  1.0
  La  La11  1  0.047  0.051  0.810  1.0
  Co  Co12  1  0.501  0.499  0.500  1.0
  Co  Co13  1  0.750  0.750  0.750  1.0
  Co  Co14  1  0.999  0.001  1.000  1.0
  Co  Co15  1  0.250  0.250  0.250  1.0
  O  O16  1  0.349  0.827  0.033  1.0
  O  O17  1  0.622  0.065  0.285  1.0
  O  O18  1  0.851  0.322  0.535  1.0
  O  O19  1  0.102  0.575  0.784  1.0
  O  O20  1  0.871  0.219  0.079  1.0
  O  O21  1  0.125  0.465  0.330  1.0
  O  O22  1  0.372  0.717  0.579  1.0
  O  O23  1  0.623  0.969  0.829  1.0
  O  O24  1  0.329  0.514  0.196  1.0
  O  O25  1  0.587  0.763  0.447  1.0
  O  O26  1  0.835  0.012  0.696  1.0
  O  O27  1  0.084  0.265  0.946  1.0
  O  O28  1  0.878  0.435  0.215  1.0
  O  O29  1  0.152  0.674  0.466  1.0
  O  O30  1  0.399  0.925  0.716  1.0
  O  O31  1  0.648  0.177  0.966  1.0
  O  O32  1  0.914  0.737  0.053  1.0
  O  O33  1  0.171  0.986  0.304  1.0
  O  O34  1  0.415  0.235  0.554  1.0
  O  O35  1  0.665  0.488  0.804  1.0
  O  O36  1  0.375  0.034  0.170  1.0
  O  O37  1  0.629  0.281  0.421  1.0
  O  O38  1  0.877  0.532  0.671  1.0
  O  O39  1  0.128  0.783  0.921  1.0
[/CIF]
.
The material structure described by CaLa2CoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Ca site, Ca(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) 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 four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(5), two equivalent O(6), two equivalent O(9), and three equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(3), one O(6), one O(9), two equivalent O(1), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(12), one O(7), two equivalent O(11), two equivalent O(8), and three equivalent O(4) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(8), two equivalent O(3), and two equivalent O(7) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)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(11), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(4), 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), three equivalent La(1), and one Co(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), two equivalent La(4), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent La(3), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 4-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 4-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one La(3), two equivalent La(4), and one Co(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one La(4), two equivalent La(3), and one Co(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and one Co(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one La(4), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(2), one La(4), two equivalent La(3), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one La(2), one La(3), one La(4), and one Co(1) atom. is represented by the CIF file [CIF]
data_CaLa2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   5.598
_cell_length_c   19.014
_cell_angle_alpha   83.638
_cell_angle_beta   83.234
_cell_angle_gamma   62.723
_symmetry_Int_Tables_number   1
_cell_volume   529.932
_cell_formula_units_Z   4
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  0.621  0.627  0.124  1.0
  Ca  Ca1  1  0.879  0.873  0.376  1.0
  Ca  Ca2  1  0.125  0.125  0.625  1.0
  Ca  Ca3  1  0.375  0.375  0.875  1.0
  La  La4  1  0.948  0.951  0.190  1.0
  La  La5  1  0.205  0.196  0.441  1.0
  La  La6  1  0.454  0.449  0.690  1.0
  La  La7  1  0.702  0.700  0.939  1.0
  La  La8  1  0.296  0.303  0.060  1.0
  La  La9  1  0.551  0.549  0.310  1.0
  La  La10  1  0.797  0.801  0.561  1.0
  La  La11  1  0.047  0.051  0.810  1.0
  Co  Co12  1  0.501  0.499  0.500  1.0
  Co  Co13  1  0.750  0.750  0.750  1.0
  Co  Co14  1  0.999  0.001  1.000  1.0
  Co  Co15  1  0.250  0.250  0.250  1.0
  O  O16  1  0.349  0.827  0.033  1.0
  O  O17  1  0.622  0.065  0.285  1.0
  O  O18  1  0.851  0.322  0.535  1.0
  O  O19  1  0.102  0.575  0.784  1.0
  O  O20  1  0.871  0.219  0.079  1.0
  O  O21  1  0.125  0.465  0.330  1.0
  O  O22  1  0.372  0.717  0.579  1.0
  O  O23  1  0.623  0.969  0.829  1.0
  O  O24  1  0.329  0.514  0.196  1.0
  O  O25  1  0.587  0.763  0.447  1.0
  O  O26  1  0.835  0.012  0.696  1.0
  O  O27  1  0.084  0.265  0.946  1.0
  O  O28  1  0.878  0.435  0.215  1.0
  O  O29  1  0.152  0.674  0.466  1.0
  O  O30  1  0.399  0.925  0.716  1.0
  O  O31  1  0.648  0.177  0.966  1.0
  O  O32  1  0.914  0.737  0.053  1.0
  O  O33  1  0.171  0.986  0.304  1.0
  O  O34  1  0.415  0.235  0.554  1.0
  O  O35  1  0.665  0.488  0.804  1.0
  O  O36  1  0.375  0.034  0.170  1.0
  O  O37  1  0.629  0.281  0.421  1.0
  O  O38  1  0.877  0.532  0.671  1.0
  O  O39  1  0.128  0.783  0.921  1.0
[/CIF]
.