The crystal structure described by Zr3Ir crystallizes in the tetragonal I-42m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a water-like geometry to two equivalent Ir(1) atoms. In the second Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Ir(1) atoms. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Ir(1) atoms. Ir(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and four equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   8.140
_cell_length_c   8.140
_cell_angle_alpha   82.848
_cell_angle_beta   69.336
_cell_angle_gamma   69.336
_symmetry_Int_Tables_number   1
_cell_volume   332.846
_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
  Zr  Zr0  1  0.961  1.000  0.589  1.0
  Zr  Zr1  1  0.450  0.590  0.000  1.0
  Zr  Zr2  1  0.039  0.411  0.000  1.0
  Zr  Zr3  1  0.550  1.000  0.410  1.0
  Zr  Zr4  1  0.854  0.646  0.646  1.0
  Zr  Zr5  1  0.500  0.646  0.354  1.0
  Zr  Zr6  1  0.500  0.354  0.646  1.0
  Zr  Zr7  1  0.146  0.354  0.354  1.0
  Zr  Zr8  1  0.357  0.000  0.808  1.0
  Zr  Zr9  1  0.836  0.808  1.000  1.0
  Zr  Zr10  1  0.643  0.192  1.000  1.0
  Zr  Zr11  1  0.164  0.000  0.192  1.0
  Ir  Ir12  1  0.708  0.292  0.292  1.0
  Ir  Ir13  1  0.000  0.292  0.708  1.0
  Ir  Ir14  1  0.000  0.708  0.292  1.0
  Ir  Ir15  1  0.292  0.708  0.708  1.0
[/CIF]
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The crystal structure described by Zr3Ir crystallizes in the tetragonal I-42m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a water-like geometry to two equivalent Ir(1) atoms. In the second Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Ir(1) atoms. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Ir(1) atoms. Ir(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and four equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   8.140
_cell_length_c   8.140
_cell_angle_alpha   82.848
_cell_angle_beta   69.336
_cell_angle_gamma   69.336
_symmetry_Int_Tables_number   1
_cell_volume   332.846
_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
  Zr  Zr0  1  0.961  1.000  0.589  1.0
  Zr  Zr1  1  0.450  0.590  0.000  1.0
  Zr  Zr2  1  0.039  0.411  0.000  1.0
  Zr  Zr3  1  0.550  1.000  0.410  1.0
  Zr  Zr4  1  0.854  0.646  0.646  1.0
  Zr  Zr5  1  0.500  0.646  0.354  1.0
  Zr  Zr6  1  0.500  0.354  0.646  1.0
  Zr  Zr7  1  0.146  0.354  0.354  1.0
  Zr  Zr8  1  0.357  0.000  0.808  1.0
  Zr  Zr9  1  0.836  0.808  1.000  1.0
  Zr  Zr10  1  0.643  0.192  1.000  1.0
  Zr  Zr11  1  0.164  0.000  0.192  1.0
  Ir  Ir12  1  0.708  0.292  0.292  1.0
  Ir  Ir13  1  0.000  0.292  0.708  1.0
  Ir  Ir14  1  0.000  0.708  0.292  1.0
  Ir  Ir15  1  0.292  0.708  0.708  1.0
[/CIF]
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