The crystal structure described by BaLaCoIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ba(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. La(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Ir(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 IrO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. 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 Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Ir(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(1), one Ir(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Ir(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Ir(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one La(1), one Ir(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(1), one Ir(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_BaLaCoIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.696
_cell_length_c   5.698
_cell_angle_alpha   90.687
_cell_angle_beta   119.014
_cell_angle_gamma   119.711
_symmetry_Int_Tables_number   1
_cell_volume   131.880
_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
  Ba  Ba0  1  0.999  0.752  0.750  1.0
  La  La1  1  0.989  0.252  0.236  1.0
  Co  Co2  1  0.499  0.004  0.501  1.0
  Ir  Ir3  1  0.502  0.500  0.002  1.0
  O  O4  1  0.536  0.736  0.292  1.0
  O  O5  1  0.413  0.259  0.665  1.0
  O  O6  1  0.013  0.283  0.800  1.0
  O  O7  1  0.988  0.686  0.223  1.0
  O  O8  1  0.517  0.223  0.211  1.0
  O  O9  1  0.544  0.805  0.820  1.0
[/CIF]
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The crystal structure described by BaLaCoIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ba(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. La(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Ir(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 IrO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. 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 Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Ir(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(1), one Ir(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Ir(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one Ir(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one La(1), one Ir(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(1), one Ir(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_BaLaCoIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.672
_cell_length_b   5.696
_cell_length_c   5.698
_cell_angle_alpha   90.687
_cell_angle_beta   119.014
_cell_angle_gamma   119.711
_symmetry_Int_Tables_number   1
_cell_volume   131.880
_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
  Ba  Ba0  1  0.999  0.752  0.750  1.0
  La  La1  1  0.989  0.252  0.236  1.0
  Co  Co2  1  0.499  0.004  0.501  1.0
  Ir  Ir3  1  0.502  0.500  0.002  1.0
  O  O4  1  0.536  0.736  0.292  1.0
  O  O5  1  0.413  0.259  0.665  1.0
  O  O6  1  0.013  0.283  0.800  1.0
  O  O7  1  0.988  0.686  0.223  1.0
  O  O8  1  0.517  0.223  0.211  1.0
  O  O9  1  0.544  0.805  0.820  1.0
[/CIF]
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