The compound described by LiBa6Nb2Ir(O6Cl)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), four equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and three equivalent O(4) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Nb(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ba(3), one Nb(1), and one Ir(1) atom. In the third O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6LiNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.122
_cell_length_c   15.219
_cell_angle_alpha   84.840
_cell_angle_beta   95.149
_cell_angle_gamma   121.357
_symmetry_Int_Tables_number   1
_cell_volume   484.573
_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  0.329  0.671  0.363  1.0
  Ba  Ba1  1  0.352  0.648  0.783  1.0
  Ba  Ba2  1  0.671  0.329  0.637  1.0
  Ba  Ba3  1  0.716  0.284  0.901  1.0
  Ba  Ba4  1  0.284  0.716  0.099  1.0
  Ba  Ba5  1  0.648  0.352  0.217  1.0
  Li  Li6  1  0.500  0.500  0.000  1.0
  Nb  Nb7  1  0.029  0.971  0.819  1.0
  Nb  Nb8  1  0.971  0.029  0.181  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.655  0.345  0.424  1.0
  Cl  Cl11  1  0.345  0.655  0.576  1.0
  O  O12  1  0.205  0.298  0.909  1.0
  O  O13  1  0.348  0.126  0.761  1.0
  O  O14  1  0.126  0.348  0.239  1.0
  O  O15  1  0.874  0.652  0.761  1.0
  O  O16  1  0.862  0.138  0.755  1.0
  O  O17  1  0.795  0.702  0.091  1.0
  O  O18  1  0.138  0.862  0.245  1.0
  O  O19  1  0.298  0.205  0.091  1.0
  O  O20  1  0.838  0.162  0.069  1.0
  O  O21  1  0.702  0.795  0.909  1.0
  O  O22  1  0.652  0.874  0.239  1.0
  O  O23  1  0.162  0.838  0.931  1.0
[/CIF]
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The compound described by LiBa6Nb2Ir(O6Cl)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), four equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and three equivalent O(4) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Nb(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ba(3), one Nb(1), and one Ir(1) atom. In the third O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6LiNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.122
_cell_length_c   15.219
_cell_angle_alpha   84.840
_cell_angle_beta   95.149
_cell_angle_gamma   121.357
_symmetry_Int_Tables_number   1
_cell_volume   484.573
_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  0.329  0.671  0.363  1.0
  Ba  Ba1  1  0.352  0.648  0.783  1.0
  Ba  Ba2  1  0.671  0.329  0.637  1.0
  Ba  Ba3  1  0.716  0.284  0.901  1.0
  Ba  Ba4  1  0.284  0.716  0.099  1.0
  Ba  Ba5  1  0.648  0.352  0.217  1.0
  Li  Li6  1  0.500  0.500  0.000  1.0
  Nb  Nb7  1  0.029  0.971  0.819  1.0
  Nb  Nb8  1  0.971  0.029  0.181  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.655  0.345  0.424  1.0
  Cl  Cl11  1  0.345  0.655  0.576  1.0
  O  O12  1  0.205  0.298  0.909  1.0
  O  O13  1  0.348  0.126  0.761  1.0
  O  O14  1  0.126  0.348  0.239  1.0
  O  O15  1  0.874  0.652  0.761  1.0
  O  O16  1  0.862  0.138  0.755  1.0
  O  O17  1  0.795  0.702  0.091  1.0
  O  O18  1  0.138  0.862  0.245  1.0
  O  O19  1  0.298  0.205  0.091  1.0
  O  O20  1  0.838  0.162  0.069  1.0
  O  O21  1  0.702  0.795  0.909  1.0
  O  O22  1  0.652  0.874  0.239  1.0
  O  O23  1  0.162  0.838  0.931  1.0
[/CIF]
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