The crystal structure described by Ba6MgNb2Ir(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 7-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and three 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 7-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), one O(9), two equivalent O(1), two equivalent O(10), and two equivalent O(12) 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 14-15°. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one Mg(1), one O(1), one O(10), one O(12), 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 10-coordinate geometry to one O(6), one O(8), one O(9), two equivalent O(11), two equivalent O(3), two equivalent O(7), and one Cl(1) atom. Mg(1) is bonded in a trigonal non-coplanar geometry to one Ba(5), one O(11), one O(3), and one O(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom 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(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom 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(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom 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 twelve 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 distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, faces with two equivalent O(10)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. 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 in a distorted bent 120 degrees geometry to one Ba(1), two equivalent Ba(6), one Mg(1), and one Nb(2) atom. In the fourth O site, O(4) 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 fifth O site, O(5) 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 sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(4), 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 distorted bent 120 degrees geometry to one Ba(1), two equivalent Ba(6), one Mg(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(4), 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 3-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the tenth O site, O(10) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(1), two equivalent Ba(6), one Mg(1), and one Nb(2) atom. In the twelfth O site, O(12) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(10)Ba4NbIr 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 to one Ba(3), one Ba(6), and three equivalent Ba(1) atoms to form a mixture of edge and corner-sharing ClBa5 trigonal bipyramids. In the second Cl site, Cl(2) is bonded to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share  a cornercorner with one O(1)Ba4NbIr octahedra,  a cornercorner with one O(10)Ba4NbIr octahedra,  a cornercorner with one O(12)Ba4NbIr octahedra, corners with six equivalent Cl(2)Ba5 trigonal bipyramids, and edges with three equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6MgNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.970
_cell_length_c   15.845
_cell_angle_alpha   90.266
_cell_angle_beta   90.060
_cell_angle_gamma   120.123
_symmetry_Int_Tables_number   1
_cell_volume   490.611
_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  0.337  0.673  0.391  1.0
  Ba  Ba1  1  0.334  0.668  0.785  1.0
  Ba  Ba2  1  0.666  0.332  0.641  1.0
  Ba  Ba3  1  0.669  0.336  0.909  1.0
  Ba  Ba4  1  0.337  0.672  0.023  1.0
  Ba  Ba5  1  0.666  0.333  0.210  1.0
  Mg  Mg6  1  0.331  0.663  0.207  1.0
  Nb  Nb7  1  0.001  0.001  0.816  1.0
  Nb  Nb8  1  0.998  0.997  0.179  1.0
  Ir  Ir9  1  0.001  0.002  0.001  1.0
  Cl  Cl10  1  0.665  0.332  0.431  1.0
  Cl  Cl11  1  0.333  0.666  0.587  1.0
  O  O12  1  0.153  0.306  0.911  1.0
  O  O13  1  0.328  0.164  0.759  1.0
  O  O14  1  0.161  0.323  0.251  1.0
  O  O15  1  0.835  0.670  0.760  1.0
  O  O16  1  0.836  0.164  0.759  1.0
  O  O17  1  0.849  0.698  0.089  1.0
  O  O18  1  0.163  0.834  0.251  1.0
  O  O19  1  0.303  0.150  0.089  1.0
  O  O20  1  0.846  0.150  0.089  1.0
  O  O21  1  0.697  0.850  0.911  1.0
  O  O22  1  0.670  0.834  0.251  1.0
  O  O23  1  0.153  0.850  0.911  1.0
[/CIF]
.
The crystal structure described by Ba6MgNb2Ir(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 7-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and three 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 7-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), one O(9), two equivalent O(1), two equivalent O(10), and two equivalent O(12) 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 14-15°. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one Mg(1), one O(1), one O(10), one O(12), 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 10-coordinate geometry to one O(6), one O(8), one O(9), two equivalent O(11), two equivalent O(3), two equivalent O(7), and one Cl(1) atom. Mg(1) is bonded in a trigonal non-coplanar geometry to one Ba(5), one O(11), one O(3), and one O(7) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom 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(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom 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(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom 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 twelve 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 distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, faces with two equivalent O(10)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. 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 in a distorted bent 120 degrees geometry to one Ba(1), two equivalent Ba(6), one Mg(1), and one Nb(2) atom. In the fourth O site, O(4) 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 fifth O site, O(5) 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 sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(4), 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 distorted bent 120 degrees geometry to one Ba(1), two equivalent Ba(6), one Mg(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(4), 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 3-coordinate geometry to one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the tenth O site, O(10) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(12)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(1), two equivalent Ba(6), one Mg(1), and one Nb(2) atom. In the twelfth O site, O(12) is bonded to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with two equivalent O(1)Ba4NbIr octahedra, corners with two equivalent O(10)Ba4NbIr octahedra, corners with two equivalent O(12)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, faces with two equivalent O(1)Ba4NbIr octahedra, and faces with two equivalent O(10)Ba4NbIr 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 to one Ba(3), one Ba(6), and three equivalent Ba(1) atoms to form a mixture of edge and corner-sharing ClBa5 trigonal bipyramids. In the second Cl site, Cl(2) is bonded to one Ba(1), one Ba(2), and three equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share  a cornercorner with one O(1)Ba4NbIr octahedra,  a cornercorner with one O(10)Ba4NbIr octahedra,  a cornercorner with one O(12)Ba4NbIr octahedra, corners with six equivalent Cl(2)Ba5 trigonal bipyramids, and edges with three equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6MgNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.997
_cell_length_b   5.970
_cell_length_c   15.845
_cell_angle_alpha   90.266
_cell_angle_beta   90.060
_cell_angle_gamma   120.123
_symmetry_Int_Tables_number   1
_cell_volume   490.611
_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  0.337  0.673  0.391  1.0
  Ba  Ba1  1  0.334  0.668  0.785  1.0
  Ba  Ba2  1  0.666  0.332  0.641  1.0
  Ba  Ba3  1  0.669  0.336  0.909  1.0
  Ba  Ba4  1  0.337  0.672  0.023  1.0
  Ba  Ba5  1  0.666  0.333  0.210  1.0
  Mg  Mg6  1  0.331  0.663  0.207  1.0
  Nb  Nb7  1  0.001  0.001  0.816  1.0
  Nb  Nb8  1  0.998  0.997  0.179  1.0
  Ir  Ir9  1  0.001  0.002  0.001  1.0
  Cl  Cl10  1  0.665  0.332  0.431  1.0
  Cl  Cl11  1  0.333  0.666  0.587  1.0
  O  O12  1  0.153  0.306  0.911  1.0
  O  O13  1  0.328  0.164  0.759  1.0
  O  O14  1  0.161  0.323  0.251  1.0
  O  O15  1  0.835  0.670  0.760  1.0
  O  O16  1  0.836  0.164  0.759  1.0
  O  O17  1  0.849  0.698  0.089  1.0
  O  O18  1  0.163  0.834  0.251  1.0
  O  O19  1  0.303  0.150  0.089  1.0
  O  O20  1  0.846  0.150  0.089  1.0
  O  O21  1  0.697  0.850  0.911  1.0
  O  O22  1  0.670  0.834  0.251  1.0
  O  O23  1  0.153  0.850  0.911  1.0
[/CIF]
.