The material described by Ba6MgNb2Ir(O6Cl)2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(3), one Cl(2), and three 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(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to three equivalent O(2), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(4) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to three equivalent O(4), six equivalent O(3), and one Cl(1) atom. Mg(1) is bonded in a trigonal non-coplanar geometry to one Ba(4) and three equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form IrO6 octahedra that share  a faceface with one Nb(1)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. There are four 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 six equivalent O(1)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, and faces with four equivalent O(1)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 25-64°. 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 4-coordinate geometry to one Ba(1), two equivalent Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(6), two equivalent Ba(5), one Mg(1), one Nb(2), and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(6), and three equivalent Ba(1) atoms. 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 corners with three equivalent O(1)Ba4NbIr octahedra and corners with six equivalent Cl(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF card [CIF]
data_Ba6MgNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.981
_cell_length_b   5.981
_cell_length_c   15.845
_cell_angle_alpha   89.971
_cell_angle_beta   90.048
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   490.896
_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  0.334  0.667  0.368  1.0
  Ba  Ba1  1  0.333  0.667  0.784  1.0
  Ba  Ba2  1  0.666  0.333  0.634  1.0
  Ba  Ba3  1  0.667  0.333  0.872  1.0
  Ba  Ba4  1  0.333  0.667  0.047  1.0
  Ba  Ba5  1  0.667  0.334  0.243  1.0
  Mg  Mg6  1  0.666  0.333  0.058  1.0
  Nb  Nb7  1  0.000  0.000  0.817  1.0
  Nb  Nb8  1  1.000  0.000  0.193  1.0
  Ir  Ir9  1  0.000  1.000  0.001  1.0
  Cl  Cl10  1  0.666  0.333  0.432  1.0
  Cl  Cl11  1  0.333  0.667  0.580  1.0
  O  O12  1  0.151  0.302  0.912  1.0
  O  O13  1  0.322  0.161  0.753  1.0
  O  O14  1  0.160  0.320  0.253  1.0
  O  O15  1  0.839  0.678  0.753  1.0
  O  O16  1  0.839  0.161  0.753  1.0
  O  O17  1  0.847  0.694  0.095  1.0
  O  O18  1  0.160  0.840  0.253  1.0
  O  O19  1  0.306  0.153  0.095  1.0
  O  O20  1  0.847  0.153  0.095  1.0
  O  O21  1  0.698  0.849  0.912  1.0
  O  O22  1  0.680  0.840  0.253  1.0
  O  O23  1  0.151  0.849  0.912  1.0
[/CIF]
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The material described by Ba6MgNb2Ir(O6Cl)2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(3), one Cl(2), and three 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(2) atom. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to three equivalent O(2), one Cl(1), and three equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(4) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to three equivalent O(4), six equivalent O(3), and one Cl(1) atom. Mg(1) is bonded in a trigonal non-coplanar geometry to one Ba(4) and three equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form IrO6 octahedra that share  a faceface with one Nb(1)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. There are four 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 six equivalent O(1)Ba4NbIr octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid, and faces with four equivalent O(1)Ba4NbIr octahedra. The corner-sharing octahedral tilt angles range from 25-64°. 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 4-coordinate geometry to one Ba(1), two equivalent Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(6), two equivalent Ba(5), one Mg(1), one Nb(2), and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(6), and three equivalent Ba(1) atoms. 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 corners with three equivalent O(1)Ba4NbIr octahedra and corners with six equivalent Cl(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF card [CIF]
data_Ba6MgNb2Ir(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.981
_cell_length_b   5.981
_cell_length_c   15.845
_cell_angle_alpha   89.971
_cell_angle_beta   90.048
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   490.896
_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  0.334  0.667  0.368  1.0
  Ba  Ba1  1  0.333  0.667  0.784  1.0
  Ba  Ba2  1  0.666  0.333  0.634  1.0
  Ba  Ba3  1  0.667  0.333  0.872  1.0
  Ba  Ba4  1  0.333  0.667  0.047  1.0
  Ba  Ba5  1  0.667  0.334  0.243  1.0
  Mg  Mg6  1  0.666  0.333  0.058  1.0
  Nb  Nb7  1  0.000  0.000  0.817  1.0
  Nb  Nb8  1  1.000  0.000  0.193  1.0
  Ir  Ir9  1  0.000  1.000  0.001  1.0
  Cl  Cl10  1  0.666  0.333  0.432  1.0
  Cl  Cl11  1  0.333  0.667  0.580  1.0
  O  O12  1  0.151  0.302  0.912  1.0
  O  O13  1  0.322  0.161  0.753  1.0
  O  O14  1  0.160  0.320  0.253  1.0
  O  O15  1  0.839  0.678  0.753  1.0
  O  O16  1  0.839  0.161  0.753  1.0
  O  O17  1  0.847  0.694  0.095  1.0
  O  O18  1  0.160  0.840  0.253  1.0
  O  O19  1  0.306  0.153  0.095  1.0
  O  O20  1  0.847  0.153  0.095  1.0
  O  O21  1  0.698  0.849  0.912  1.0
  O  O22  1  0.680  0.840  0.253  1.0
  O  O23  1  0.151  0.849  0.912  1.0
[/CIF]
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