The structure described by LiBa6Nb2Ir(O6Cl)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(6), two equivalent O(3), and one Cl(1) atom. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one O(6) and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(4), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one O(4), two equivalent O(2), and two equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one Li(1), one O(7), two equivalent O(3), two equivalent O(5), two equivalent O(6), and one Cl(1) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(8), 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. In the second Nb site, Nb(2) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form IrO6 octahedra that share  a faceface with one Nb(1)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), one Nb(2), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(6), and one Nb(2) atom. In the seventh O site, O(7) is bonded to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the eighth O site, O(8) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form a mixture of corner and edge-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Li(1) and one Ba(6) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba6LiNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.275
_cell_length_b   6.275
_cell_length_c   15.051
_cell_angle_alpha   86.351
_cell_angle_beta   93.649
_cell_angle_gamma   124.032
_symmetry_Int_Tables_number   1
_cell_volume   489.817
_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  0.307  0.693  0.378  1.0
  Ba  Ba1  1  0.316  0.684  0.796  1.0
  Ba  Ba2  1  0.657  0.343  0.642  1.0
  Ba  Ba3  1  0.653  0.347  0.926  1.0
  Ba  Ba4  1  0.357  0.643  0.058  1.0
  Ba  Ba5  1  0.713  0.287  0.198  1.0
  Li  Li6  1  0.500  0.500  0.272  1.0
  Nb  Nb7  1  0.003  0.997  0.815  1.0
  Nb  Nb8  1  0.008  0.992  0.185  1.0
  Ir  Ir9  1  0.006  0.994  0.005  1.0
  Cl  Cl10  1  0.640  0.360  0.410  1.0
  Cl  Cl11  1  0.305  0.695  0.583  1.0
  O  O12  1  0.175  0.296  0.911  1.0
  O  O13  1  0.334  0.150  0.763  1.0
  O  O14  1  0.157  0.318  0.250  1.0
  O  O15  1  0.850  0.666  0.763  1.0
  O  O16  1  0.852  0.148  0.746  1.0
  O  O17  1  0.820  0.686  0.096  1.0
  O  O18  1  0.160  0.840  0.252  1.0
  O  O19  1  0.314  0.180  0.096  1.0
  O  O20  1  0.852  0.148  0.077  1.0
  O  O21  1  0.704  0.825  0.911  1.0
  O  O22  1  0.682  0.843  0.250  1.0
  O  O23  1  0.156  0.844  0.927  1.0
[/CIF]
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The structure described by LiBa6Nb2Ir(O6Cl)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(6), two equivalent O(3), and one Cl(1) atom. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one O(6) and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(4), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one O(4), two equivalent O(2), and two equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one Li(1), one O(7), two equivalent O(3), two equivalent O(5), two equivalent O(6), and one Cl(1) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(8), 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. In the second Nb site, Nb(2) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form IrO6 octahedra that share  a faceface with one Nb(1)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), one Nb(2), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(6), and one Nb(2) atom. In the seventh O site, O(7) is bonded to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the eighth O site, O(8) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form a mixture of corner and edge-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Li(1) and one Ba(6) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba6LiNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.275
_cell_length_b   6.275
_cell_length_c   15.051
_cell_angle_alpha   86.351
_cell_angle_beta   93.649
_cell_angle_gamma   124.032
_symmetry_Int_Tables_number   1
_cell_volume   489.817
_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  0.307  0.693  0.378  1.0
  Ba  Ba1  1  0.316  0.684  0.796  1.0
  Ba  Ba2  1  0.657  0.343  0.642  1.0
  Ba  Ba3  1  0.653  0.347  0.926  1.0
  Ba  Ba4  1  0.357  0.643  0.058  1.0
  Ba  Ba5  1  0.713  0.287  0.198  1.0
  Li  Li6  1  0.500  0.500  0.272  1.0
  Nb  Nb7  1  0.003  0.997  0.815  1.0
  Nb  Nb8  1  0.008  0.992  0.185  1.0
  Ir  Ir9  1  0.006  0.994  0.005  1.0
  Cl  Cl10  1  0.640  0.360  0.410  1.0
  Cl  Cl11  1  0.305  0.695  0.583  1.0
  O  O12  1  0.175  0.296  0.911  1.0
  O  O13  1  0.334  0.150  0.763  1.0
  O  O14  1  0.157  0.318  0.250  1.0
  O  O15  1  0.850  0.666  0.763  1.0
  O  O16  1  0.852  0.148  0.746  1.0
  O  O17  1  0.820  0.686  0.096  1.0
  O  O18  1  0.160  0.840  0.252  1.0
  O  O19  1  0.314  0.180  0.096  1.0
  O  O20  1  0.852  0.148  0.077  1.0
  O  O21  1  0.704  0.825  0.911  1.0
  O  O22  1  0.682  0.843  0.250  1.0
  O  O23  1  0.156  0.844  0.927  1.0
[/CIF]
.