The material described by Ba6CaNb2Ir(O6Cl)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and 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 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one 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 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(11), one O(3), one O(7), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(11), one O(3), one O(6), one O(8), one O(9), two equivalent O(7), and one Cl(1) atom. Ca(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(4), and one O(5) atom. In the second Nb site, Nb(2) is bonded in an 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 3-coordinate geometry to one O(12), 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(4), one Ca(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-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 4-coordinate geometry to one Ba(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(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(6), two equivalent Ba(5), one Ca(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Ca(1), and one Nb(1) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(4), and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 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 Crystallographic Information File (CIF) [CIF]
data_Ba6CaNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.214
_cell_length_b   6.205
_cell_length_c   16.263
_cell_angle_alpha   97.422
_cell_angle_beta   82.581
_cell_angle_gamma   122.064
_symmetry_Int_Tables_number   1
_cell_volume   525.570
_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  0.302  0.698  0.373  1.0
  Ba  Ba1  1  0.295  0.707  0.765  1.0
  Ba  Ba2  1  0.670  0.330  0.625  1.0
  Ba  Ba3  1  0.581  0.420  0.874  1.0
  Ba  Ba4  1  0.349  0.648  0.135  1.0
  Ba  Ba5  1  0.661  0.343  0.232  1.0
  Ca  Ca6  1  0.853  0.150  0.988  1.0
  Nb  Nb7  1  0.962  0.038  0.790  1.0
  Nb  Nb8  1  0.007  0.995  0.201  1.0
  Ir  Ir9  1  0.121  0.875  0.008  1.0
  Cl  Cl10  1  0.674  0.324  0.427  1.0
  Cl  Cl11  1  0.325  0.676  0.568  1.0
  O  O12  1  0.114  0.337  0.877  1.0
  O  O13  1  0.316  0.156  0.744  1.0
  O  O14  1  0.200  0.324  0.259  1.0
  O  O15  1  0.845  0.684  0.744  1.0
  O  O16  1  0.839  0.161  0.721  1.0
  O  O17  1  0.910  0.678  0.108  1.0
  O  O18  1  0.152  0.832  0.259  1.0
  O  O19  1  0.322  0.079  0.108  1.0
  O  O20  1  0.880  0.141  0.126  1.0
  O  O21  1  0.664  0.888  0.877  1.0
  O  O22  1  0.675  0.813  0.258  1.0
  O  O23  1  0.118  0.880  0.897  1.0
[/CIF]
.
The material described by Ba6CaNb2Ir(O6Cl)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and 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 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one 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 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(11), one O(3), one O(7), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(11), one O(3), one O(6), one O(8), one O(9), two equivalent O(7), and one Cl(1) atom. Ca(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(4), and one O(5) atom. In the second Nb site, Nb(2) is bonded in an 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 3-coordinate geometry to one O(12), 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(4), one Ca(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-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 4-coordinate geometry to one Ba(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(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(6), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(6), two equivalent Ba(5), one Ca(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Ca(1), and one Nb(1) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(4), and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 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 Crystallographic Information File (CIF) [CIF]
data_Ba6CaNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.214
_cell_length_b   6.205
_cell_length_c   16.263
_cell_angle_alpha   97.422
_cell_angle_beta   82.581
_cell_angle_gamma   122.064
_symmetry_Int_Tables_number   1
_cell_volume   525.570
_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  0.302  0.698  0.373  1.0
  Ba  Ba1  1  0.295  0.707  0.765  1.0
  Ba  Ba2  1  0.670  0.330  0.625  1.0
  Ba  Ba3  1  0.581  0.420  0.874  1.0
  Ba  Ba4  1  0.349  0.648  0.135  1.0
  Ba  Ba5  1  0.661  0.343  0.232  1.0
  Ca  Ca6  1  0.853  0.150  0.988  1.0
  Nb  Nb7  1  0.962  0.038  0.790  1.0
  Nb  Nb8  1  0.007  0.995  0.201  1.0
  Ir  Ir9  1  0.121  0.875  0.008  1.0
  Cl  Cl10  1  0.674  0.324  0.427  1.0
  Cl  Cl11  1  0.325  0.676  0.568  1.0
  O  O12  1  0.114  0.337  0.877  1.0
  O  O13  1  0.316  0.156  0.744  1.0
  O  O14  1  0.200  0.324  0.259  1.0
  O  O15  1  0.845  0.684  0.744  1.0
  O  O16  1  0.839  0.161  0.721  1.0
  O  O17  1  0.910  0.678  0.108  1.0
  O  O18  1  0.152  0.832  0.259  1.0
  O  O19  1  0.322  0.079  0.108  1.0
  O  O20  1  0.880  0.141  0.126  1.0
  O  O21  1  0.664  0.888  0.877  1.0
  O  O22  1  0.675  0.813  0.258  1.0
  O  O23  1  0.118  0.880  0.897  1.0
[/CIF]
.