The material described by NaBaIrH6 crystallizes in the cubic F-43m space group. The structure consists of four 7440-23-5 atoms inside a BaIrH6 framework. In the BaIrH6 framework, Ba(1) is bonded to twelve equivalent H(1) atoms to form BaH12 cuboctahedra that share corners with twelve equivalent Ba(1)H12 cuboctahedra and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to six equivalent H(1) atoms to form IrH6 octahedra that share faces with four equivalent Ba(1)H12 cuboctahedra. H(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ir(1) atom. is represented by the CIF card [CIF]
data_BaNaH6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.547
_cell_length_b   5.547
_cell_length_c   5.547
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   120.708
_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  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  H  H2  1  0.785  0.785  0.215  1.0
  H  H3  1  0.785  0.215  0.785  1.0
  H  H4  1  0.785  0.215  0.215  1.0
  H  H5  1  0.215  0.215  0.785  1.0
  H  H6  1  0.215  0.785  0.215  1.0
  H  H7  1  0.215  0.785  0.785  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by NaBaIrH6 crystallizes in the cubic F-43m space group. The structure consists of four 7440-23-5 atoms inside a BaIrH6 framework. In the BaIrH6 framework, Ba(1) is bonded to twelve equivalent H(1) atoms to form BaH12 cuboctahedra that share corners with twelve equivalent Ba(1)H12 cuboctahedra and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to six equivalent H(1) atoms to form IrH6 octahedra that share faces with four equivalent Ba(1)H12 cuboctahedra. H(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ir(1) atom. is represented by the CIF card [CIF]
data_BaNaH6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.547
_cell_length_b   5.547
_cell_length_c   5.547
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   120.708
_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  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  H  H2  1  0.785  0.785  0.215  1.0
  H  H3  1  0.785  0.215  0.785  1.0
  H  H4  1  0.785  0.215  0.215  1.0
  H  H5  1  0.215  0.215  0.785  1.0
  H  H6  1  0.215  0.785  0.215  1.0
  H  H7  1  0.215  0.785  0.785  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
[/CIF]
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