The material structure described by Na2IrH6 crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Na(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 eight equivalent Na(1)H12 cuboctahedra. H(1) is bonded to four equivalent Na(1) and one Ir(1) atom to form a mixture of edge, face, and corner-sharing HNa4Ir square pyramids. is represented by the CIF file [CIF]
data_Na2H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.223
_cell_length_c   5.223
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   100.727
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  H  H2  1  0.772  0.772  0.228  1.0
  H  H3  1  0.228  0.772  0.228  1.0
  H  H4  1  0.772  0.228  0.228  1.0
  H  H5  1  0.228  0.228  0.772  1.0
  H  H6  1  0.772  0.228  0.772  1.0
  H  H7  1  0.228  0.772  0.772  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Na2IrH6 crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Na(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 eight equivalent Na(1)H12 cuboctahedra. H(1) is bonded to four equivalent Na(1) and one Ir(1) atom to form a mixture of edge, face, and corner-sharing HNa4Ir square pyramids. is represented by the CIF file [CIF]
data_Na2H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.223
_cell_length_c   5.223
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   100.727
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  H  H2  1  0.772  0.772  0.228  1.0
  H  H3  1  0.228  0.772  0.228  1.0
  H  H4  1  0.772  0.228  0.228  1.0
  H  H5  1  0.228  0.228  0.772  1.0
  H  H6  1  0.772  0.228  0.772  1.0
  H  H7  1  0.228  0.772  0.772  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
[/CIF]
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