The compound described by Ba6CaNb2Ir(O6Cl)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Ir(1), one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted CaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Nb(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 NbO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Ir(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(3), two equivalent O(1), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), 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(1), one Ba(2), one Ba(3), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Nb(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(3), one Ca(1), and one Nb(1) atom. Cl(1) is bonded in a distorted see-saw-like geometry to one Ba(2) and three equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6CaNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.218
_cell_length_b   6.208
_cell_length_c   15.786
_cell_angle_alpha   82.747
_cell_angle_beta   97.624
_cell_angle_gamma   122.491
_symmetry_Int_Tables_number   1
_cell_volume   508.393
_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  0.270  0.722  0.366  1.0
  Ba  Ba1  1  0.425  0.589  0.769  1.0
  Ba  Ba2  1  0.730  0.278  0.634  1.0
  Ba  Ba3  1  0.762  0.253  0.881  1.0
  Ba  Ba4  1  0.238  0.747  0.119  1.0
  Ba  Ba5  1  0.575  0.411  0.231  1.0
  Ca  Ca6  1  0.500  0.500  0.000  1.0
  Nb  Nb7  1  0.102  0.911  0.811  1.0
  Nb  Nb8  1  0.898  0.089  0.189  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.672  0.328  0.428  1.0
  Cl  Cl11  1  0.328  0.672  0.572  1.0
  O  O12  1  0.269  0.190  0.906  1.0
  O  O13  1  0.389  0.117  0.744  1.0
  O  O14  1  0.121  0.388  0.254  1.0
  O  O15  1  0.879  0.612  0.746  1.0
  O  O16  1  0.906  0.084  0.759  1.0
  O  O17  1  0.731  0.810  0.094  1.0
  O  O18  1  0.094  0.916  0.241  1.0
  O  O19  1  0.183  0.259  0.090  1.0
  O  O20  1  0.738  0.266  0.116  1.0
  O  O21  1  0.817  0.741  0.910  1.0
  O  O22  1  0.611  0.883  0.256  1.0
  O  O23  1  0.262  0.734  0.884  1.0
[/CIF]
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The compound described by Ba6CaNb2Ir(O6Cl)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Ir(1), one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted CaO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Nb(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 NbO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. Ir(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(3), two equivalent O(1), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), 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(1), one Ba(2), one Ba(3), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Nb(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(3), one Ca(1), and one Nb(1) atom. Cl(1) is bonded in a distorted see-saw-like geometry to one Ba(2) and three equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6CaNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.218
_cell_length_b   6.208
_cell_length_c   15.786
_cell_angle_alpha   82.747
_cell_angle_beta   97.624
_cell_angle_gamma   122.491
_symmetry_Int_Tables_number   1
_cell_volume   508.393
_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  0.270  0.722  0.366  1.0
  Ba  Ba1  1  0.425  0.589  0.769  1.0
  Ba  Ba2  1  0.730  0.278  0.634  1.0
  Ba  Ba3  1  0.762  0.253  0.881  1.0
  Ba  Ba4  1  0.238  0.747  0.119  1.0
  Ba  Ba5  1  0.575  0.411  0.231  1.0
  Ca  Ca6  1  0.500  0.500  0.000  1.0
  Nb  Nb7  1  0.102  0.911  0.811  1.0
  Nb  Nb8  1  0.898  0.089  0.189  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.672  0.328  0.428  1.0
  Cl  Cl11  1  0.328  0.672  0.572  1.0
  O  O12  1  0.269  0.190  0.906  1.0
  O  O13  1  0.389  0.117  0.744  1.0
  O  O14  1  0.121  0.388  0.254  1.0
  O  O15  1  0.879  0.612  0.746  1.0
  O  O16  1  0.906  0.084  0.759  1.0
  O  O17  1  0.731  0.810  0.094  1.0
  O  O18  1  0.094  0.916  0.241  1.0
  O  O19  1  0.183  0.259  0.090  1.0
  O  O20  1  0.738  0.266  0.116  1.0
  O  O21  1  0.817  0.741  0.910  1.0
  O  O22  1  0.611  0.883  0.256  1.0
  O  O23  1  0.262  0.734  0.884  1.0
[/CIF]
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