The structure described by In5Ir9B4 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent In(2), two equivalent In(3), and two equivalent B(1) atoms. In the second Ir site, Ir(2) is bonded to two equivalent In(1) and four equivalent B(1) atoms to form a mixture of distorted corner and face-sharing IrIn2B4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are three inequivalent In sites. In the first In site, In(1) is bonded in a hexagonal planar geometry to six equivalent Ir(2) atoms. In the second In site, In(2) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. In the third In site, In(3) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. B(1) is bonded to three equivalent Ir(1) and three equivalent Ir(2) atoms to form a mixture of distorted corner, face, and edge-sharing BIr6 pentagonal pyramids. is represented by the CIF card [CIF]
data_In5B4Ir9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   5.609
_cell_length_c   10.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.558
_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
  In  In0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.667  0.333  0.500  1.0
  In  In2  1  0.000  0.000  0.657  1.0
  In  In3  1  0.000  0.000  0.343  1.0
  In  In4  1  0.333  0.667  0.500  1.0
  B  B5  1  0.667  0.333  0.147  1.0
  B  B6  1  0.333  0.667  0.853  1.0
  B  B7  1  0.667  0.333  0.853  1.0
  B  B8  1  0.333  0.667  0.147  1.0
  Ir  Ir9  1  0.000  0.476  0.276  1.0
  Ir  Ir10  1  0.476  0.000  0.724  1.0
  Ir  Ir11  1  0.476  0.000  0.276  1.0
  Ir  Ir12  1  0.000  0.478  0.000  1.0
  Ir  Ir13  1  0.524  0.524  0.724  1.0
  Ir  Ir14  1  0.000  0.476  0.724  1.0
  Ir  Ir15  1  0.522  0.522  0.000  1.0
  Ir  Ir16  1  0.478  0.000  0.000  1.0
  Ir  Ir17  1  0.524  0.524  0.276  1.0
[/CIF]
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The structure described by In5Ir9B4 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent In(2), two equivalent In(3), and two equivalent B(1) atoms. In the second Ir site, Ir(2) is bonded to two equivalent In(1) and four equivalent B(1) atoms to form a mixture of distorted corner and face-sharing IrIn2B4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are three inequivalent In sites. In the first In site, In(1) is bonded in a hexagonal planar geometry to six equivalent Ir(2) atoms. In the second In site, In(2) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. In the third In site, In(3) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. B(1) is bonded to three equivalent Ir(1) and three equivalent Ir(2) atoms to form a mixture of distorted corner, face, and edge-sharing BIr6 pentagonal pyramids. is represented by the CIF card [CIF]
data_In5B4Ir9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   5.609
_cell_length_c   10.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   281.558
_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
  In  In0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.667  0.333  0.500  1.0
  In  In2  1  0.000  0.000  0.657  1.0
  In  In3  1  0.000  0.000  0.343  1.0
  In  In4  1  0.333  0.667  0.500  1.0
  B  B5  1  0.667  0.333  0.147  1.0
  B  B6  1  0.333  0.667  0.853  1.0
  B  B7  1  0.667  0.333  0.853  1.0
  B  B8  1  0.333  0.667  0.147  1.0
  Ir  Ir9  1  0.000  0.476  0.276  1.0
  Ir  Ir10  1  0.476  0.000  0.724  1.0
  Ir  Ir11  1  0.476  0.000  0.276  1.0
  Ir  Ir12  1  0.000  0.478  0.000  1.0
  Ir  Ir13  1  0.524  0.524  0.724  1.0
  Ir  Ir14  1  0.000  0.476  0.724  1.0
  Ir  Ir15  1  0.522  0.522  0.000  1.0
  Ir  Ir16  1  0.478  0.000  0.000  1.0
  Ir  Ir17  1  0.524  0.524  0.276  1.0
[/CIF]
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