The material described by IrP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. Ir(1) is bonded to six equivalent P(1) atoms to form IrP6 octahedra that share corners with six equivalent Ir(1)P6 octahedra and corners with twelve equivalent P(1)P2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. P(1) is bonded to two equivalent Ir(1) and two equivalent P(1) atoms to form PP2Ir2 tetrahedra that share corners with four equivalent Ir(1)P6 octahedra, corners with ten equivalent P(1)P2Ir2 tetrahedra, and  an edgeedge with one P(1)P2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. is represented by the CIF card [CIF]
data_P3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.966
_cell_length_b   6.966
_cell_length_c   6.966
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   260.216
_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
  P  P0  1  0.507  0.861  0.645  1.0
  P  P1  1  0.216  0.861  0.355  1.0
  P  P2  1  0.784  0.139  0.645  1.0
  P  P3  1  0.139  0.355  0.493  1.0
  P  P4  1  0.493  0.139  0.355  1.0
  P  P5  1  0.139  0.645  0.784  1.0
  P  P6  1  0.355  0.216  0.861  1.0
  P  P7  1  0.861  0.645  0.507  1.0
  P  P8  1  0.645  0.784  0.139  1.0
  P  P9  1  0.861  0.355  0.216  1.0
  P  P10  1  0.645  0.507  0.861  1.0
  P  P11  1  0.355  0.493  0.139  1.0
  Ir  Ir12  1  0.500  0.000  0.000  1.0
  Ir  Ir13  1  0.000  0.000  0.500  1.0
  Ir  Ir14  1  0.000  0.500  0.000  1.0
  Ir  Ir15  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by IrP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. Ir(1) is bonded to six equivalent P(1) atoms to form IrP6 octahedra that share corners with six equivalent Ir(1)P6 octahedra and corners with twelve equivalent P(1)P2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. P(1) is bonded to two equivalent Ir(1) and two equivalent P(1) atoms to form PP2Ir2 tetrahedra that share corners with four equivalent Ir(1)P6 octahedra, corners with ten equivalent P(1)P2Ir2 tetrahedra, and  an edgeedge with one P(1)P2Ir2 tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. is represented by the CIF card [CIF]
data_P3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.966
_cell_length_b   6.966
_cell_length_c   6.966
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   260.216
_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
  P  P0  1  0.507  0.861  0.645  1.0
  P  P1  1  0.216  0.861  0.355  1.0
  P  P2  1  0.784  0.139  0.645  1.0
  P  P3  1  0.139  0.355  0.493  1.0
  P  P4  1  0.493  0.139  0.355  1.0
  P  P5  1  0.139  0.645  0.784  1.0
  P  P6  1  0.355  0.216  0.861  1.0
  P  P7  1  0.861  0.645  0.507  1.0
  P  P8  1  0.645  0.784  0.139  1.0
  P  P9  1  0.861  0.355  0.216  1.0
  P  P10  1  0.645  0.507  0.861  1.0
  P  P11  1  0.355  0.493  0.139  1.0
  Ir  Ir12  1  0.500  0.000  0.000  1.0
  Ir  Ir13  1  0.000  0.000  0.500  1.0
  Ir  Ir14  1  0.000  0.500  0.000  1.0
  Ir  Ir15  1  0.500  0.500  0.500  1.0
[/CIF]
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