The compound described by Na3IrH6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(2), and four equivalent H(1) atoms. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to one H(4), two equivalent H(1), three equivalent H(3), and four equivalent H(2) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one H(3), two equivalent H(1), two equivalent H(2), and two equivalent H(4) atoms. Ir(1) is bonded in an octahedral geometry to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and one Ir(1) atom. In the second H site, H(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the third H site, H(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the fourth H site, H(3) is bonded in a 5-coordinate geometry to one Na(3), three equivalent Na(2), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Na3H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.198
_cell_length_b   9.281
_cell_length_c   9.511
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.815
_cell_formula_units_Z   4
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  0.250  0.546  0.872  1.0
  Na  Na1  1  0.250  0.046  0.628  1.0
  Na  Na2  1  0.750  0.454  0.128  1.0
  Na  Na3  1  0.750  0.954  0.372  1.0
  Na  Na4  1  0.250  0.897  0.965  1.0
  Na  Na5  1  0.250  0.397  0.535  1.0
  Na  Na6  1  0.750  0.103  0.035  1.0
  Na  Na7  1  0.750  0.603  0.465  1.0
  Na  Na8  1  0.250  0.720  0.250  1.0
  Na  Na9  1  0.250  0.220  0.250  1.0
  Na  Na10  1  0.750  0.280  0.750  1.0
  Na  Na11  1  0.750  0.780  0.750  1.0
  H  H12  1  0.479  0.831  0.532  1.0
  H  H13  1  0.021  0.331  0.968  1.0
  H  H14  1  0.979  0.169  0.468  1.0
  H  H15  1  0.521  0.669  0.032  1.0
  H  H16  1  0.521  0.169  0.468  1.0
  H  H17  1  0.979  0.669  0.032  1.0
  H  H18  1  0.021  0.831  0.532  1.0
  H  H19  1  0.479  0.331  0.968  1.0
  H  H20  1  0.472  0.610  0.662  1.0
  H  H21  1  0.028  0.110  0.838  1.0
  H  H22  1  0.972  0.390  0.338  1.0
  H  H23  1  0.528  0.890  0.162  1.0
  H  H24  1  0.528  0.390  0.338  1.0
  H  H25  1  0.972  0.890  0.162  1.0
  H  H26  1  0.028  0.610  0.662  1.0
  H  H27  1  0.472  0.110  0.838  1.0
  H  H28  1  0.250  0.623  0.452  1.0
  H  H29  1  0.250  0.123  0.048  1.0
  H  H30  1  0.750  0.377  0.548  1.0
  H  H31  1  0.750  0.877  0.952  1.0
  H  H32  1  0.250  0.816  0.748  1.0
  H  H33  1  0.250  0.316  0.752  1.0
  H  H34  1  0.750  0.184  0.252  1.0
  H  H35  1  0.750  0.684  0.248  1.0
  Ir  Ir36  1  0.250  0.722  0.598  1.0
  Ir  Ir37  1  0.250  0.222  0.902  1.0
  Ir  Ir38  1  0.750  0.278  0.402  1.0
  Ir  Ir39  1  0.750  0.778  0.098  1.0
[/CIF]
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The compound described by Na3IrH6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(2), and four equivalent H(1) atoms. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to one H(4), two equivalent H(1), three equivalent H(3), and four equivalent H(2) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one H(3), two equivalent H(1), two equivalent H(2), and two equivalent H(4) atoms. Ir(1) is bonded in an octahedral geometry to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and one Ir(1) atom. In the second H site, H(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the third H site, H(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing HNa4Ir square pyramids. In the fourth H site, H(3) is bonded in a 5-coordinate geometry to one Na(3), three equivalent Na(2), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Na3H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.198
_cell_length_b   9.281
_cell_length_c   9.511
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.815
_cell_formula_units_Z   4
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  0.250  0.546  0.872  1.0
  Na  Na1  1  0.250  0.046  0.628  1.0
  Na  Na2  1  0.750  0.454  0.128  1.0
  Na  Na3  1  0.750  0.954  0.372  1.0
  Na  Na4  1  0.250  0.897  0.965  1.0
  Na  Na5  1  0.250  0.397  0.535  1.0
  Na  Na6  1  0.750  0.103  0.035  1.0
  Na  Na7  1  0.750  0.603  0.465  1.0
  Na  Na8  1  0.250  0.720  0.250  1.0
  Na  Na9  1  0.250  0.220  0.250  1.0
  Na  Na10  1  0.750  0.280  0.750  1.0
  Na  Na11  1  0.750  0.780  0.750  1.0
  H  H12  1  0.479  0.831  0.532  1.0
  H  H13  1  0.021  0.331  0.968  1.0
  H  H14  1  0.979  0.169  0.468  1.0
  H  H15  1  0.521  0.669  0.032  1.0
  H  H16  1  0.521  0.169  0.468  1.0
  H  H17  1  0.979  0.669  0.032  1.0
  H  H18  1  0.021  0.831  0.532  1.0
  H  H19  1  0.479  0.331  0.968  1.0
  H  H20  1  0.472  0.610  0.662  1.0
  H  H21  1  0.028  0.110  0.838  1.0
  H  H22  1  0.972  0.390  0.338  1.0
  H  H23  1  0.528  0.890  0.162  1.0
  H  H24  1  0.528  0.390  0.338  1.0
  H  H25  1  0.972  0.890  0.162  1.0
  H  H26  1  0.028  0.610  0.662  1.0
  H  H27  1  0.472  0.110  0.838  1.0
  H  H28  1  0.250  0.623  0.452  1.0
  H  H29  1  0.250  0.123  0.048  1.0
  H  H30  1  0.750  0.377  0.548  1.0
  H  H31  1  0.750  0.877  0.952  1.0
  H  H32  1  0.250  0.816  0.748  1.0
  H  H33  1  0.250  0.316  0.752  1.0
  H  H34  1  0.750  0.184  0.252  1.0
  H  H35  1  0.750  0.684  0.248  1.0
  Ir  Ir36  1  0.250  0.722  0.598  1.0
  Ir  Ir37  1  0.250  0.222  0.902  1.0
  Ir  Ir38  1  0.750  0.278  0.402  1.0
  Ir  Ir39  1  0.750  0.778  0.098  1.0
[/CIF]
.