The material described by LiBa2LaIrO6 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(2), one O(4), one O(5), and one O(6) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to one O(1), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. La(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 LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. 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 distorted IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two 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   6.635
_cell_length_b   6.631
_cell_length_c   6.631
_cell_angle_alpha   53.182
_cell_angle_beta   53.183
_cell_angle_gamma   53.194
_symmetry_Int_Tables_number   1
_cell_volume   173.343
_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  0.771  0.773  0.773  1.0
  Ba  Ba1  1  0.208  0.210  0.210  1.0
  Li  Li2  1  0.374  0.374  0.374  1.0
  La  La3  1  0.995  0.996  0.996  1.0
  Ir  Ir4  1  0.507  0.508  0.508  1.0
  O  O5  1  0.258  0.755  0.715  1.0
  O  O6  1  0.714  0.258  0.755  1.0
  O  O7  1  0.754  0.714  0.258  1.0
  O  O8  1  0.743  0.254  0.289  1.0
  O  O9  1  0.288  0.744  0.254  1.0
  O  O10  1  0.253  0.289  0.744  1.0
[/CIF]
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The material described by LiBa2LaIrO6 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(2), one O(4), one O(5), and one O(6) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to one O(1), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. La(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 LaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. 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 distorted IrO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one La(1), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two 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   6.635
_cell_length_b   6.631
_cell_length_c   6.631
_cell_angle_alpha   53.182
_cell_angle_beta   53.183
_cell_angle_gamma   53.194
_symmetry_Int_Tables_number   1
_cell_volume   173.343
_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  0.771  0.773  0.773  1.0
  Ba  Ba1  1  0.208  0.210  0.210  1.0
  Li  Li2  1  0.374  0.374  0.374  1.0
  La  La3  1  0.995  0.996  0.996  1.0
  Ir  Ir4  1  0.507  0.508  0.508  1.0
  O  O5  1  0.258  0.755  0.715  1.0
  O  O6  1  0.714  0.258  0.755  1.0
  O  O7  1  0.754  0.714  0.258  1.0
  O  O8  1  0.743  0.254  0.289  1.0
  O  O9  1  0.288  0.744  0.254  1.0
  O  O10  1  0.253  0.289  0.744  1.0
[/CIF]
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