The material structure described by Ba2LaIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.131
_cell_length_b   6.103
_cell_length_c   10.586
_cell_angle_alpha   90.000
_cell_angle_beta   125.205
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   323.636
_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
  Ba  Ba0  1  0.253  0.503  0.752  1.0
  Ba  Ba1  1  0.253  0.997  0.252  1.0
  Ba  Ba2  1  0.747  0.497  0.248  1.0
  Ba  Ba3  1  0.747  0.003  0.748  1.0
  La  La4  1  0.000  0.500  0.000  1.0
  La  La5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.000  0.000  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.751  0.217  0.009  1.0
  O  O9  1  0.751  0.283  0.509  1.0
  O  O10  1  0.249  0.783  0.991  1.0
  O  O11  1  0.249  0.717  0.491  1.0
  O  O12  1  0.726  0.757  0.010  1.0
  O  O13  1  0.726  0.743  0.510  1.0
  O  O14  1  0.274  0.243  0.990  1.0
  O  O15  1  0.274  0.257  0.490  1.0
  O  O16  1  0.292  0.998  0.771  1.0
  O  O17  1  0.292  0.502  0.271  1.0
  O  O18  1  0.708  0.002  0.229  1.0
  O  O19  1  0.708  0.498  0.729  1.0
[/CIF]
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The material structure described by Ba2LaIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.131
_cell_length_b   6.103
_cell_length_c   10.586
_cell_angle_alpha   90.000
_cell_angle_beta   125.205
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   323.636
_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
  Ba  Ba0  1  0.253  0.503  0.752  1.0
  Ba  Ba1  1  0.253  0.997  0.252  1.0
  Ba  Ba2  1  0.747  0.497  0.248  1.0
  Ba  Ba3  1  0.747  0.003  0.748  1.0
  La  La4  1  0.000  0.500  0.000  1.0
  La  La5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.000  0.000  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.751  0.217  0.009  1.0
  O  O9  1  0.751  0.283  0.509  1.0
  O  O10  1  0.249  0.783  0.991  1.0
  O  O11  1  0.249  0.717  0.491  1.0
  O  O12  1  0.726  0.757  0.010  1.0
  O  O13  1  0.726  0.743  0.510  1.0
  O  O14  1  0.274  0.243  0.990  1.0
  O  O15  1  0.274  0.257  0.490  1.0
  O  O16  1  0.292  0.998  0.771  1.0
  O  O17  1  0.292  0.502  0.271  1.0
  O  O18  1  0.708  0.002  0.229  1.0
  O  O19  1  0.708  0.498  0.729  1.0
[/CIF]
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