The structure described by Ba6CaNb2Ir(O6Cl)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm 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(6), two equivalent O(3), 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(8), two equivalent O(1), two equivalent O(4), four equivalent O(2), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(2), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded to one O(4), one O(7), two equivalent O(2), two equivalent O(5), two equivalent O(8), and four equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Nb(2)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(7), and four equivalent O(5) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(5), two equivalent O(6), and four equivalent O(3) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(6), two equivalent O(3), 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 faces with three equivalent Ba(4)O12 cuboctahedra and  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 NbO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra and  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 faces with three equivalent Ba(4)O12 cuboctahedra,  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 to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form a mixture of distorted face and corner-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 8-60°. In the second O site, O(2) 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 third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(5), two equivalent Ba(6), one Ca(1), and one Nb(2) atom. 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 6-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(6), one Ca(1), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. 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 distorted face and corner-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Ca(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three 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   6.106
_cell_length_b   6.106
_cell_length_c   15.919
_cell_angle_alpha   80.488
_cell_angle_beta   99.514
_cell_angle_gamma   120.305
_symmetry_Int_Tables_number   1
_cell_volume   502.989
_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  0.126  0.874  0.387  1.0
  Ba  Ba1  1  0.307  0.693  0.794  1.0
  Ba  Ba2  1  0.604  0.396  0.645  1.0
  Ba  Ba3  1  0.675  0.325  0.921  1.0
  Ba  Ba4  1  0.378  0.622  0.048  1.0
  Ba  Ba5  1  0.745  0.255  0.199  1.0
  Ca  Ca6  1  0.433  0.567  0.306  1.0
  Nb  Nb7  1  0.986  0.014  0.815  1.0
  Nb  Nb8  1  0.062  0.938  0.166  1.0
  Ir  Ir9  1  0.026  0.974  0.999  1.0
  Cl  Cl10  1  0.633  0.367  0.445  1.0
  Cl  Cl11  1  0.237  0.763  0.591  1.0
  O  O12  1  0.160  0.296  0.912  1.0
  O  O13  1  0.301  0.184  0.765  1.0
  O  O14  1  0.229  0.230  0.238  1.0
  O  O15  1  0.816  0.699  0.765  1.0
  O  O16  1  0.813  0.187  0.755  1.0
  O  O17  1  0.885  0.645  0.084  1.0
  O  O18  1  0.230  0.769  0.247  1.0
  O  O19  1  0.355  0.115  0.084  1.0
  O  O20  1  0.886  0.114  0.077  1.0
  O  O21  1  0.704  0.840  0.912  1.0
  O  O22  1  0.769  0.772  0.238  1.0
  O  O23  1  0.160  0.840  0.919  1.0
[/CIF]
.
The structure described by Ba6CaNb2Ir(O6Cl)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm 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(6), two equivalent O(3), 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(8), two equivalent O(1), two equivalent O(4), four equivalent O(2), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(2), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded to one O(4), one O(7), two equivalent O(2), two equivalent O(5), two equivalent O(8), and four equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Nb(2)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(7), and four equivalent O(5) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(5), two equivalent O(6), and four equivalent O(3) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(6), two equivalent O(3), 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 faces with three equivalent Ba(4)O12 cuboctahedra and  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 NbO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra and  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 faces with three equivalent Ba(4)O12 cuboctahedra,  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 to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form a mixture of distorted face and corner-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 8-60°. In the second O site, O(2) 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 third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(5), two equivalent Ba(6), one Ca(1), and one Nb(2) atom. 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 6-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(6), one Ca(1), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. 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 distorted face and corner-sharing OBa4NbIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Ca(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three 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   6.106
_cell_length_b   6.106
_cell_length_c   15.919
_cell_angle_alpha   80.488
_cell_angle_beta   99.514
_cell_angle_gamma   120.305
_symmetry_Int_Tables_number   1
_cell_volume   502.989
_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  0.126  0.874  0.387  1.0
  Ba  Ba1  1  0.307  0.693  0.794  1.0
  Ba  Ba2  1  0.604  0.396  0.645  1.0
  Ba  Ba3  1  0.675  0.325  0.921  1.0
  Ba  Ba4  1  0.378  0.622  0.048  1.0
  Ba  Ba5  1  0.745  0.255  0.199  1.0
  Ca  Ca6  1  0.433  0.567  0.306  1.0
  Nb  Nb7  1  0.986  0.014  0.815  1.0
  Nb  Nb8  1  0.062  0.938  0.166  1.0
  Ir  Ir9  1  0.026  0.974  0.999  1.0
  Cl  Cl10  1  0.633  0.367  0.445  1.0
  Cl  Cl11  1  0.237  0.763  0.591  1.0
  O  O12  1  0.160  0.296  0.912  1.0
  O  O13  1  0.301  0.184  0.765  1.0
  O  O14  1  0.229  0.230  0.238  1.0
  O  O15  1  0.816  0.699  0.765  1.0
  O  O16  1  0.813  0.187  0.755  1.0
  O  O17  1  0.885  0.645  0.084  1.0
  O  O18  1  0.230  0.769  0.247  1.0
  O  O19  1  0.355  0.115  0.084  1.0
  O  O20  1  0.886  0.114  0.077  1.0
  O  O21  1  0.704  0.840  0.912  1.0
  O  O22  1  0.769  0.772  0.238  1.0
  O  O23  1  0.160  0.840  0.919  1.0
[/CIF]
.