The compound described by NaIr3B4 crystallizes in the orthorhombic Aem2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 10-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), four equivalent Ir(5), and two equivalent B(1) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(3), two equivalent Ir(4), two equivalent Ir(5), and two equivalent B(4) atoms. There are five inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the third Ir site, Ir(3) is bonded in a 4-coordinate geometry to two equivalent Na(2), two equivalent B(3), and two equivalent B(4) atoms. In the fourth Ir site, Ir(4) is bonded in a 8-coordinate geometry to two equivalent Na(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the fifth Ir site, Ir(5) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one B(3), one B(4), and two equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Na(1), one Ir(1), one Ir(2), one Ir(4), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a distorted pentagonal planar geometry to one Ir(1), one Ir(2), two equivalent Ir(5), and one B(2) atom. In the third B site, B(3) is bonded in a distorted pentagonal planar geometry to one Ir(2), one Ir(3), one Ir(4), one Ir(5), and one B(1) atom. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to one Na(2), one Ir(1), one Ir(3), one Ir(4), one Ir(5), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaB4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.570
_cell_length_b   7.570
_cell_length_c   8.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.901
_symmetry_Int_Tables_number   1
_cell_volume   470.660
_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  0.003  0.997  0.500  1.0
  Na  Na1  1  0.503  0.497  0.500  1.0
  Na  Na2  1  0.138  0.362  0.849  1.0
  Na  Na3  1  0.638  0.862  0.151  1.0
  B  B4  1  0.156  0.151  0.189  1.0
  B  B5  1  0.849  0.844  0.811  1.0
  B  B6  1  0.656  0.651  0.811  1.0
  B  B7  1  0.349  0.344  0.189  1.0
  B  B8  1  0.913  0.408  0.500  1.0
  B  B9  1  0.592  0.087  0.500  1.0
  B  B10  1  0.092  0.587  0.500  1.0
  B  B11  1  0.413  0.908  0.500  1.0
  B  B12  1  0.215  0.942  0.163  1.0
  B  B13  1  0.058  0.785  0.837  1.0
  B  B14  1  0.446  0.712  0.837  1.0
  B  B15  1  0.288  0.554  0.163  1.0
  B  B16  1  0.788  0.054  0.837  1.0
  B  B17  1  0.946  0.212  0.163  1.0
  B  B18  1  0.558  0.285  0.163  1.0
  B  B19  1  0.715  0.442  0.837  1.0
  Ir  Ir20  1  0.112  0.388  0.313  1.0
  Ir  Ir21  1  0.612  0.888  0.687  1.0
  Ir  Ir22  1  0.893  0.607  0.687  1.0
  Ir  Ir23  1  0.393  0.107  0.313  1.0
  Ir  Ir24  1  0.752  0.248  0.000  1.0
  Ir  Ir25  1  0.252  0.748  0.000  1.0
  Ir  Ir26  1  0.003  0.997  0.000  1.0
  Ir  Ir27  1  0.503  0.497  0.000  1.0
  Ir  Ir28  1  0.752  0.248  0.665  1.0
  Ir  Ir29  1  0.752  0.248  0.335  1.0
  Ir  Ir30  1  0.252  0.748  0.335  1.0
  Ir  Ir31  1  0.252  0.748  0.665  1.0
[/CIF]
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The compound described by NaIr3B4 crystallizes in the orthorhombic Aem2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 10-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), four equivalent Ir(5), and two equivalent B(1) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(3), two equivalent Ir(4), two equivalent Ir(5), and two equivalent B(4) atoms. There are five inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the third Ir site, Ir(3) is bonded in a 4-coordinate geometry to two equivalent Na(2), two equivalent B(3), and two equivalent B(4) atoms. In the fourth Ir site, Ir(4) is bonded in a 8-coordinate geometry to two equivalent Na(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the fifth Ir site, Ir(5) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one B(3), one B(4), and two equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Na(1), one Ir(1), one Ir(2), one Ir(4), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a distorted pentagonal planar geometry to one Ir(1), one Ir(2), two equivalent Ir(5), and one B(2) atom. In the third B site, B(3) is bonded in a distorted pentagonal planar geometry to one Ir(2), one Ir(3), one Ir(4), one Ir(5), and one B(1) atom. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to one Na(2), one Ir(1), one Ir(3), one Ir(4), one Ir(5), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaB4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.570
_cell_length_b   7.570
_cell_length_c   8.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.901
_symmetry_Int_Tables_number   1
_cell_volume   470.660
_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  0.003  0.997  0.500  1.0
  Na  Na1  1  0.503  0.497  0.500  1.0
  Na  Na2  1  0.138  0.362  0.849  1.0
  Na  Na3  1  0.638  0.862  0.151  1.0
  B  B4  1  0.156  0.151  0.189  1.0
  B  B5  1  0.849  0.844  0.811  1.0
  B  B6  1  0.656  0.651  0.811  1.0
  B  B7  1  0.349  0.344  0.189  1.0
  B  B8  1  0.913  0.408  0.500  1.0
  B  B9  1  0.592  0.087  0.500  1.0
  B  B10  1  0.092  0.587  0.500  1.0
  B  B11  1  0.413  0.908  0.500  1.0
  B  B12  1  0.215  0.942  0.163  1.0
  B  B13  1  0.058  0.785  0.837  1.0
  B  B14  1  0.446  0.712  0.837  1.0
  B  B15  1  0.288  0.554  0.163  1.0
  B  B16  1  0.788  0.054  0.837  1.0
  B  B17  1  0.946  0.212  0.163  1.0
  B  B18  1  0.558  0.285  0.163  1.0
  B  B19  1  0.715  0.442  0.837  1.0
  Ir  Ir20  1  0.112  0.388  0.313  1.0
  Ir  Ir21  1  0.612  0.888  0.687  1.0
  Ir  Ir22  1  0.893  0.607  0.687  1.0
  Ir  Ir23  1  0.393  0.107  0.313  1.0
  Ir  Ir24  1  0.752  0.248  0.000  1.0
  Ir  Ir25  1  0.252  0.748  0.000  1.0
  Ir  Ir26  1  0.003  0.997  0.000  1.0
  Ir  Ir27  1  0.503  0.497  0.000  1.0
  Ir  Ir28  1  0.752  0.248  0.665  1.0
  Ir  Ir29  1  0.752  0.248  0.335  1.0
  Ir  Ir30  1  0.252  0.748  0.335  1.0
  Ir  Ir31  1  0.252  0.748  0.665  1.0
[/CIF]
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