The structure described by LiBa2TbIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to one Li(1), four equivalent O(1), and four equivalent O(2) atoms. Tb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(1), one Tb(1), and one Ir(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Tb(1), and one Ir(1) atom to form a mixture of distorted edge and corner-sharing OBa4TbIr octahedra. The corner-sharing octahedral tilt angles range from 0-21°. is represented by the CIF card [CIF]
data_Ba2LiTbIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.135
_cell_length_b   6.043
_cell_length_c   6.135
_cell_angle_alpha   60.496
_cell_angle_beta   57.542
_cell_angle_gamma   60.496
_symmetry_Int_Tables_number   1
_cell_volume   158.791
_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  0.294  0.206  0.294  1.0
  Ba  Ba1  1  0.706  0.794  0.706  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Tb  Tb3  1  0.500  0.500  0.500  1.0
  Ir  Ir4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.230  0.750  0.770  1.0
  O  O6  1  0.232  0.768  0.232  1.0
  O  O7  1  0.768  0.232  0.768  1.0
  O  O8  1  0.230  0.250  0.770  1.0
  O  O9  1  0.770  0.250  0.230  1.0
  O  O10  1  0.770  0.750  0.230  1.0
[/CIF]
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The structure described by LiBa2TbIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to one Li(1), four equivalent O(1), and four equivalent O(2) atoms. Tb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(1), one Tb(1), and one Ir(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Tb(1), and one Ir(1) atom to form a mixture of distorted edge and corner-sharing OBa4TbIr octahedra. The corner-sharing octahedral tilt angles range from 0-21°. is represented by the CIF card [CIF]
data_Ba2LiTbIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.135
_cell_length_b   6.043
_cell_length_c   6.135
_cell_angle_alpha   60.496
_cell_angle_beta   57.542
_cell_angle_gamma   60.496
_symmetry_Int_Tables_number   1
_cell_volume   158.791
_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  0.294  0.206  0.294  1.0
  Ba  Ba1  1  0.706  0.794  0.706  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Tb  Tb3  1  0.500  0.500  0.500  1.0
  Ir  Ir4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.230  0.750  0.770  1.0
  O  O6  1  0.232  0.768  0.232  1.0
  O  O7  1  0.768  0.232  0.768  1.0
  O  O8  1  0.230  0.250  0.770  1.0
  O  O9  1  0.770  0.250  0.230  1.0
  O  O10  1  0.770  0.750  0.230  1.0
[/CIF]
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