The crystal structure described by Ba3ZnIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Zn(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zn(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. Ir(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Zn(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Zn(1) is bonded to six equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ir(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Ba3ZnIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.860
_cell_length_b   5.860
_cell_length_c   14.478
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   430.536
_cell_formula_units_Z   2
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  0.913  1.0
  Ba  Ba1  1  0.667  0.333  0.087  1.0
  Ba  Ba2  1  0.000  0.000  0.250  1.0
  Ba  Ba3  1  0.333  0.667  0.587  1.0
  Ba  Ba4  1  0.667  0.333  0.413  1.0
  Ba  Ba5  1  0.000  0.000  0.750  1.0
  Zn  Zn6  1  0.000  0.000  0.000  1.0
  Zn  Zn7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.333  0.667  0.343  1.0
  Ir  Ir9  1  0.667  0.333  0.657  1.0
  Ir  Ir10  1  0.333  0.667  0.157  1.0
  Ir  Ir11  1  0.667  0.333  0.843  1.0
  O  O12  1  0.515  0.485  0.750  1.0
  O  O13  1  0.658  0.829  0.083  1.0
  O  O14  1  0.171  0.342  0.083  1.0
  O  O15  1  0.485  0.970  0.250  1.0
  O  O16  1  0.658  0.829  0.417  1.0
  O  O17  1  0.829  0.658  0.583  1.0
  O  O18  1  0.342  0.171  0.917  1.0
  O  O19  1  0.515  0.030  0.750  1.0
  O  O20  1  0.171  0.829  0.417  1.0
  O  O21  1  0.829  0.171  0.583  1.0
  O  O22  1  0.829  0.171  0.917  1.0
  O  O23  1  0.171  0.342  0.417  1.0
  O  O24  1  0.342  0.171  0.583  1.0
  O  O25  1  0.970  0.485  0.750  1.0
  O  O26  1  0.829  0.658  0.917  1.0
  O  O27  1  0.171  0.829  0.083  1.0
  O  O28  1  0.030  0.515  0.250  1.0
  O  O29  1  0.485  0.515  0.250  1.0
[/CIF]
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The crystal structure described by Ba3ZnIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Zn(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zn(1)O6 octahedra, and faces with six equivalent Ir(1)O6 octahedra. Ir(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Zn(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Zn(1) is bonded to six equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ir(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Ba3ZnIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.860
_cell_length_b   5.860
_cell_length_c   14.478
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   430.536
_cell_formula_units_Z   2
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  0.913  1.0
  Ba  Ba1  1  0.667  0.333  0.087  1.0
  Ba  Ba2  1  0.000  0.000  0.250  1.0
  Ba  Ba3  1  0.333  0.667  0.587  1.0
  Ba  Ba4  1  0.667  0.333  0.413  1.0
  Ba  Ba5  1  0.000  0.000  0.750  1.0
  Zn  Zn6  1  0.000  0.000  0.000  1.0
  Zn  Zn7  1  0.000  0.000  0.500  1.0
  Ir  Ir8  1  0.333  0.667  0.343  1.0
  Ir  Ir9  1  0.667  0.333  0.657  1.0
  Ir  Ir10  1  0.333  0.667  0.157  1.0
  Ir  Ir11  1  0.667  0.333  0.843  1.0
  O  O12  1  0.515  0.485  0.750  1.0
  O  O13  1  0.658  0.829  0.083  1.0
  O  O14  1  0.171  0.342  0.083  1.0
  O  O15  1  0.485  0.970  0.250  1.0
  O  O16  1  0.658  0.829  0.417  1.0
  O  O17  1  0.829  0.658  0.583  1.0
  O  O18  1  0.342  0.171  0.917  1.0
  O  O19  1  0.515  0.030  0.750  1.0
  O  O20  1  0.171  0.829  0.417  1.0
  O  O21  1  0.829  0.171  0.583  1.0
  O  O22  1  0.829  0.171  0.917  1.0
  O  O23  1  0.171  0.342  0.417  1.0
  O  O24  1  0.342  0.171  0.583  1.0
  O  O25  1  0.970  0.485  0.750  1.0
  O  O26  1  0.829  0.658  0.917  1.0
  O  O27  1  0.171  0.829  0.083  1.0
  O  O28  1  0.030  0.515  0.250  1.0
  O  O29  1  0.485  0.515  0.250  1.0
[/CIF]
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