The material structure described by Ba3Ir2H12 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent H(2) atoms to form BaH12 cuboctahedra that share edges with six equivalent Ba(1)H12 cuboctahedra, edges with six equivalent Ba(2)H12 cuboctahedra, and edges with six equivalent Ir(1)H6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent H(2) and nine equivalent H(1) atoms to form distorted BaH12 cuboctahedra that share corners with six equivalent Ba(2)H12 cuboctahedra, edges with three equivalent Ba(1)H12 cuboctahedra, faces with three equivalent Ba(2)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form IrH6 octahedra that share edges with three equivalent Ba(1)H12 cuboctahedra and faces with four equivalent Ba(2)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(2) and one Ir(1) atom. In the second H site, H(2) is bonded to one Ba(2), two equivalent Ba(1), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing HBa3Ir tetrahedra. is represented by the CIF file [CIF]
data_Ba3(H6Ir)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.509
_cell_length_c   8.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.953
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.667  0.333  0.358  1.0
  Ba  Ba2  1  0.333  0.667  0.642  1.0
  H  H3  1  0.187  0.813  0.347  1.0
  H  H4  1  0.626  0.813  0.347  1.0
  H  H5  1  0.187  0.374  0.347  1.0
  H  H6  1  0.813  0.187  0.653  1.0
  H  H7  1  0.374  0.187  0.653  1.0
  H  H8  1  0.813  0.626  0.653  1.0
  H  H9  1  0.528  0.055  0.872  1.0
  H  H10  1  0.528  0.472  0.872  1.0
  H  H11  1  0.945  0.472  0.872  1.0
  H  H12  1  0.472  0.945  0.128  1.0
  H  H13  1  0.472  0.528  0.128  1.0
  H  H14  1  0.055  0.528  0.128  1.0
  Ir  Ir15  1  0.667  0.333  0.760  1.0
  Ir  Ir16  1  0.333  0.667  0.240  1.0
[/CIF]
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The material structure described by Ba3Ir2H12 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent H(2) atoms to form BaH12 cuboctahedra that share edges with six equivalent Ba(1)H12 cuboctahedra, edges with six equivalent Ba(2)H12 cuboctahedra, and edges with six equivalent Ir(1)H6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent H(2) and nine equivalent H(1) atoms to form distorted BaH12 cuboctahedra that share corners with six equivalent Ba(2)H12 cuboctahedra, edges with three equivalent Ba(1)H12 cuboctahedra, faces with three equivalent Ba(2)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form IrH6 octahedra that share edges with three equivalent Ba(1)H12 cuboctahedra and faces with four equivalent Ba(2)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ba(2) and one Ir(1) atom. In the second H site, H(2) is bonded to one Ba(2), two equivalent Ba(1), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing HBa3Ir tetrahedra. is represented by the CIF file [CIF]
data_Ba3(H6Ir)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.509
_cell_length_c   8.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.953
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.667  0.333  0.358  1.0
  Ba  Ba2  1  0.333  0.667  0.642  1.0
  H  H3  1  0.187  0.813  0.347  1.0
  H  H4  1  0.626  0.813  0.347  1.0
  H  H5  1  0.187  0.374  0.347  1.0
  H  H6  1  0.813  0.187  0.653  1.0
  H  H7  1  0.374  0.187  0.653  1.0
  H  H8  1  0.813  0.626  0.653  1.0
  H  H9  1  0.528  0.055  0.872  1.0
  H  H10  1  0.528  0.472  0.872  1.0
  H  H11  1  0.945  0.472  0.872  1.0
  H  H12  1  0.472  0.945  0.128  1.0
  H  H13  1  0.472  0.528  0.128  1.0
  H  H14  1  0.055  0.528  0.128  1.0
  Ir  Ir15  1  0.667  0.333  0.760  1.0
  Ir  Ir16  1  0.333  0.667  0.240  1.0
[/CIF]
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