The compound described by LiBa2TbIrO6 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ir(1), and three equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra and faces with four equivalent Tb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), three equivalent O(1), and six equivalent O(2) atoms. Tb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TbO6 octahedra that share faces with four equivalent Ba(1)O12 cuboctahedra. Ir(1) is bonded in a 7-coordinate geometry to one Li(1), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Tb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba2LiTbIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.370
_cell_length_b   6.372
_cell_length_c   6.372
_cell_angle_alpha   55.054
_cell_angle_beta   55.053
_cell_angle_gamma   55.053
_symmetry_Int_Tables_number   1
_cell_volume   161.822
_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  0.253  0.253  0.253  1.0
  Ba  Ba1  1  0.712  0.712  0.712  1.0
  Li  Li2  1  0.871  0.872  0.872  1.0
  Tb  Tb3  1  0.495  0.495  0.495  1.0
  Ir  Ir4  1  0.010  0.011  0.011  1.0
  O  O5  1  0.244  0.767  0.767  1.0
  O  O6  1  0.242  0.766  0.241  1.0
  O  O7  1  0.767  0.244  0.767  1.0
  O  O8  1  0.242  0.241  0.766  1.0
  O  O9  1  0.766  0.242  0.242  1.0
  O  O10  1  0.767  0.767  0.244  1.0
[/CIF]
.
The compound described by LiBa2TbIrO6 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ir(1), and three equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra and faces with four equivalent Tb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Li(1), three equivalent O(1), and six equivalent O(2) atoms. Tb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TbO6 octahedra that share faces with four equivalent Ba(1)O12 cuboctahedra. Ir(1) is bonded in a 7-coordinate geometry to one Li(1), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Tb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Tb(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba2LiTbIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.370
_cell_length_b   6.372
_cell_length_c   6.372
_cell_angle_alpha   55.054
_cell_angle_beta   55.053
_cell_angle_gamma   55.053
_symmetry_Int_Tables_number   1
_cell_volume   161.822
_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  0.253  0.253  0.253  1.0
  Ba  Ba1  1  0.712  0.712  0.712  1.0
  Li  Li2  1  0.871  0.872  0.872  1.0
  Tb  Tb3  1  0.495  0.495  0.495  1.0
  Ir  Ir4  1  0.010  0.011  0.011  1.0
  O  O5  1  0.244  0.767  0.767  1.0
  O  O6  1  0.242  0.766  0.241  1.0
  O  O7  1  0.767  0.244  0.767  1.0
  O  O8  1  0.242  0.241  0.766  1.0
  O  O9  1  0.766  0.242  0.242  1.0
  O  O10  1  0.767  0.767  0.244  1.0
[/CIF]
.