The compound described by Ba6CaNb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and two equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Ir(1), one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), one O(9), and one Cl(1) atom. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom. In the second Nb site, Nb(2) is bonded in a distorted octahedral geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(4), one O(1), one O(10), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom to form a mixture of distorted corner and edge-sharing OBa2CaNb trigonal pyramids. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(8)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(8)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(6)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(6)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ba(5), one Ba(6), one Ca(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), and one Nb(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Ba(3), one Ba(6), and two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba6CaNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.045
_cell_length_b   6.036
_cell_length_c   16.020
_cell_angle_alpha   84.331
_cell_angle_beta   92.717
_cell_angle_gamma   120.330
_symmetry_Int_Tables_number   1
_cell_volume   502.061
_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  0.305  0.746  0.380  1.0
  Ba  Ba1  1  0.365  0.564  0.769  1.0
  Ba  Ba2  1  0.704  0.273  0.639  1.0
  Ba  Ba3  1  0.695  0.220  0.886  1.0
  Ba  Ba4  1  0.345  0.540  0.006  1.0
  Ba  Ba5  1  0.646  0.454  0.234  1.0
  Ca  Ca6  1  0.289  0.806  0.167  1.0
  Nb  Nb7  1  0.031  0.888  0.813  1.0
  Nb  Nb8  1  0.974  0.136  0.198  1.0
  Ir  Ir9  1  0.965  0.944  0.012  1.0
  Cl  Cl10  1  0.676  0.362  0.435  1.0
  Cl  Cl11  1  0.327  0.668  0.577  1.0
  O  O12  1  0.209  0.143  0.916  1.0
  O  O13  1  0.357  0.081  0.755  1.0
  O  O14  1  0.206  0.420  0.266  1.0
  O  O15  1  0.820  0.609  0.746  1.0
  O  O16  1  0.906  0.122  0.760  1.0
  O  O17  1  0.720  0.833  0.111  1.0
  O  O18  1  0.076  0.889  0.264  1.0
  O  O19  1  0.218  0.130  0.111  1.0
  O  O20  1  0.963  0.410  0.125  1.0
  O  O21  1  0.744  0.767  0.907  1.0
  O  O22  1  0.646  0.999  0.254  1.0
  O  O23  1  0.144  0.664  0.879  1.0
[/CIF]
.
The compound described by Ba6CaNb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and two equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Ir(1), one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), one O(9), and one Cl(1) atom. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom. In the second Nb site, Nb(2) is bonded in a distorted octahedral geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(4), one O(1), one O(10), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom to form a mixture of distorted corner and edge-sharing OBa2CaNb trigonal pyramids. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(8)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(8)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(6)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(6)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ba(5), one Ba(6), one Ca(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), and one Nb(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Ba(3), one Ba(6), and two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba6CaNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.045
_cell_length_b   6.036
_cell_length_c   16.020
_cell_angle_alpha   84.331
_cell_angle_beta   92.717
_cell_angle_gamma   120.330
_symmetry_Int_Tables_number   1
_cell_volume   502.061
_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  0.305  0.746  0.380  1.0
  Ba  Ba1  1  0.365  0.564  0.769  1.0
  Ba  Ba2  1  0.704  0.273  0.639  1.0
  Ba  Ba3  1  0.695  0.220  0.886  1.0
  Ba  Ba4  1  0.345  0.540  0.006  1.0
  Ba  Ba5  1  0.646  0.454  0.234  1.0
  Ca  Ca6  1  0.289  0.806  0.167  1.0
  Nb  Nb7  1  0.031  0.888  0.813  1.0
  Nb  Nb8  1  0.974  0.136  0.198  1.0
  Ir  Ir9  1  0.965  0.944  0.012  1.0
  Cl  Cl10  1  0.676  0.362  0.435  1.0
  Cl  Cl11  1  0.327  0.668  0.577  1.0
  O  O12  1  0.209  0.143  0.916  1.0
  O  O13  1  0.357  0.081  0.755  1.0
  O  O14  1  0.206  0.420  0.266  1.0
  O  O15  1  0.820  0.609  0.746  1.0
  O  O16  1  0.906  0.122  0.760  1.0
  O  O17  1  0.720  0.833  0.111  1.0
  O  O18  1  0.076  0.889  0.264  1.0
  O  O19  1  0.218  0.130  0.111  1.0
  O  O20  1  0.963  0.410  0.125  1.0
  O  O21  1  0.744  0.767  0.907  1.0
  O  O22  1  0.646  0.999  0.254  1.0
  O  O23  1  0.144  0.664  0.879  1.0
[/CIF]
.