The compound described by LiBa2LaIrO6 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), 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 1-32°. 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 La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-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 distorted trigonal bipyramidal geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ba2LiLaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.299
_cell_length_b   6.284
_cell_length_c   6.266
_cell_angle_alpha   59.610
_cell_angle_beta   59.938
_cell_angle_gamma   57.502
_symmetry_Int_Tables_number   1
_cell_volume   171.257
_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  0.814  0.771  0.662  1.0
  Ba  Ba1  1  0.251  0.195  0.228  1.0
  Li  Li2  1  0.572  0.439  0.089  1.0
  La  La3  1  0.035  0.982  0.970  1.0
  Ir  Ir4  1  0.522  0.495  0.502  1.0
  O  O5  1  0.245  0.761  0.686  1.0
  O  O6  1  0.690  0.320  0.796  1.0
  O  O7  1  0.750  0.721  0.277  1.0
  O  O8  1  0.797  0.228  0.284  1.0
  O  O9  1  0.323  0.703  0.228  1.0
  O  O10  1  0.303  0.261  0.716  1.0
[/CIF]
.
The compound described by LiBa2LaIrO6 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), 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 1-32°. 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 La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-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 distorted trigonal bipyramidal geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one La(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one La(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ba2LiLaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.299
_cell_length_b   6.284
_cell_length_c   6.266
_cell_angle_alpha   59.610
_cell_angle_beta   59.938
_cell_angle_gamma   57.502
_symmetry_Int_Tables_number   1
_cell_volume   171.257
_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  0.814  0.771  0.662  1.0
  Ba  Ba1  1  0.251  0.195  0.228  1.0
  Li  Li2  1  0.572  0.439  0.089  1.0
  La  La3  1  0.035  0.982  0.970  1.0
  Ir  Ir4  1  0.522  0.495  0.502  1.0
  O  O5  1  0.245  0.761  0.686  1.0
  O  O6  1  0.690  0.320  0.796  1.0
  O  O7  1  0.750  0.721  0.277  1.0
  O  O8  1  0.797  0.228  0.284  1.0
  O  O9  1  0.323  0.703  0.228  1.0
  O  O10  1  0.303  0.261  0.716  1.0
[/CIF]
.