The structure described by MgBa6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure consists of one 7439-95-4 atom inside a Ba6Nb2Ir(O6Cl)2 framework. In the Ba6Nb2Ir(O6Cl)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share faces with six equivalent Ba(3)O12 cuboctahedra and faces with two equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with eleven equivalent O(1)Ba4NbIr octahedra,  a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(1)Ba4NbIr octahedra, and faces with six equivalent O(1)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded to one Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent O(1)Ba4NbIr octahedra, corners with six equivalent Cl(1)Ba5 trigonal bipyramids, and edges with three equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. is represented by the CIF file [CIF]
data_Ba6MgNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.071
_cell_length_c   15.027
_cell_angle_alpha   90.001
_cell_angle_beta   90.004
_cell_angle_gamma   120.015
_symmetry_Int_Tables_number   1
_cell_volume   479.492
_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  0.333  0.667  0.364  1.0
  Ba  Ba1  1  0.333  0.667  0.793  1.0
  Ba  Ba2  1  0.667  0.333  0.636  1.0
  Ba  Ba3  1  0.667  0.333  0.928  1.0
  Ba  Ba4  1  0.333  0.667  0.072  1.0
  Ba  Ba5  1  0.667  0.333  0.207  1.0
  Mg  Mg6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.000  0.000  0.814  1.0
  Nb  Nb8  1  1.000  1.000  0.186  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.667  0.333  0.419  1.0
  Cl  Cl11  1  0.333  0.667  0.581  1.0
  O  O12  1  0.154  0.307  0.917  1.0
  O  O13  1  0.324  0.162  0.758  1.0
  O  O14  1  0.162  0.324  0.242  1.0
  O  O15  1  0.838  0.676  0.758  1.0
  O  O16  1  0.838  0.162  0.758  1.0
  O  O17  1  0.846  0.693  0.083  1.0
  O  O18  1  0.162  0.838  0.242  1.0
  O  O19  1  0.307  0.154  0.082  1.0
  O  O20  1  0.846  0.154  0.083  1.0
  O  O21  1  0.693  0.846  0.918  1.0
  O  O22  1  0.676  0.838  0.242  1.0
  O  O23  1  0.154  0.846  0.917  1.0
[/CIF]
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The structure described by MgBa6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure consists of one 7439-95-4 atom inside a Ba6Nb2Ir(O6Cl)2 framework. In the Ba6Nb2Ir(O6Cl)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share faces with six equivalent Ba(3)O12 cuboctahedra and faces with two equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(3), one Nb(1), and one Ir(1) atom to form distorted OBa4NbIr octahedra that share corners with eleven equivalent O(1)Ba4NbIr octahedra,  a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(1)Ba4NbIr octahedra, and faces with six equivalent O(1)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Nb(1) atom. Cl(1) is bonded to one Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent O(1)Ba4NbIr octahedra, corners with six equivalent Cl(1)Ba5 trigonal bipyramids, and edges with three equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. is represented by the CIF file [CIF]
data_Ba6MgNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.071
_cell_length_c   15.027
_cell_angle_alpha   90.001
_cell_angle_beta   90.004
_cell_angle_gamma   120.015
_symmetry_Int_Tables_number   1
_cell_volume   479.492
_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  0.333  0.667  0.364  1.0
  Ba  Ba1  1  0.333  0.667  0.793  1.0
  Ba  Ba2  1  0.667  0.333  0.636  1.0
  Ba  Ba3  1  0.667  0.333  0.928  1.0
  Ba  Ba4  1  0.333  0.667  0.072  1.0
  Ba  Ba5  1  0.667  0.333  0.207  1.0
  Mg  Mg6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.000  0.000  0.814  1.0
  Nb  Nb8  1  1.000  1.000  0.186  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.667  0.333  0.419  1.0
  Cl  Cl11  1  0.333  0.667  0.581  1.0
  O  O12  1  0.154  0.307  0.917  1.0
  O  O13  1  0.324  0.162  0.758  1.0
  O  O14  1  0.162  0.324  0.242  1.0
  O  O15  1  0.838  0.676  0.758  1.0
  O  O16  1  0.838  0.162  0.758  1.0
  O  O17  1  0.846  0.693  0.083  1.0
  O  O18  1  0.162  0.838  0.242  1.0
  O  O19  1  0.307  0.154  0.082  1.0
  O  O20  1  0.846  0.154  0.083  1.0
  O  O21  1  0.693  0.846  0.918  1.0
  O  O22  1  0.676  0.838  0.242  1.0
  O  O23  1  0.154  0.846  0.917  1.0
[/CIF]
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