The crystal structure described by LiBa2LaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(3) atoms. Ba(1) is bonded in a 10-coordinate geometry to one Li(1), two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. 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. The corner-sharing octahedral tilt angles range from 7-15°. 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. The corner-sharing octahedral tilt angles range from 7-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 6-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 3-coordinate geometry to one Li(1), three equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiLaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.255
_cell_length_b   6.031
_cell_length_c   6.272
_cell_angle_alpha   61.378
_cell_angle_beta   58.938
_cell_angle_gamma   61.575
_symmetry_Int_Tables_number   1
_cell_volume   169.497
_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  0.703  0.787  0.706  1.0
  Ba  Ba1  1  0.297  0.213  0.294  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Ir  Ir4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.258  0.754  0.717  1.0
  O  O6  1  0.692  0.276  0.758  1.0
  O  O7  1  0.778  0.691  0.260  1.0
  O  O8  1  0.742  0.246  0.283  1.0
  O  O9  1  0.308  0.724  0.242  1.0
  O  O10  1  0.222  0.309  0.740  1.0
[/CIF]
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The crystal structure described by LiBa2LaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(3) atoms. Ba(1) is bonded in a 10-coordinate geometry to one Li(1), two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. 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. The corner-sharing octahedral tilt angles range from 7-15°. 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. The corner-sharing octahedral tilt angles range from 7-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 6-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 3-coordinate geometry to one Li(1), three equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiLaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.255
_cell_length_b   6.031
_cell_length_c   6.272
_cell_angle_alpha   61.378
_cell_angle_beta   58.938
_cell_angle_gamma   61.575
_symmetry_Int_Tables_number   1
_cell_volume   169.497
_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  0.703  0.787  0.706  1.0
  Ba  Ba1  1  0.297  0.213  0.294  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Ir  Ir4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.258  0.754  0.717  1.0
  O  O6  1  0.692  0.276  0.758  1.0
  O  O7  1  0.778  0.691  0.260  1.0
  O  O8  1  0.742  0.246  0.283  1.0
  O  O9  1  0.308  0.724  0.242  1.0
  O  O10  1  0.222  0.309  0.740  1.0
[/CIF]
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