The material described by Pu(IrSi)2 crystallizes in the tetragonal P4/nmm space group. Pu(1) is bonded in a 16-coordinate geometry to four equivalent Ir(1), four equivalent Ir(2), four equivalent Si(1), and four equivalent Si(2) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to four equivalent Pu(1), one Si(1), and four equivalent Si(2) atoms. In the second Ir site, Ir(2) is bonded to four equivalent Pu(1) and four equivalent Si(1) atoms to form distorted IrPu4Si4 tetrahedra that share corners with twelve equivalent Si(2)Pu4Ir4 tetrahedra, edges with two equivalent Si(2)Pu4Ir4 tetrahedra, edges with four equivalent Ir(2)Pu4Si4 tetrahedra, and faces with four equivalent Ir(2)Pu4Si4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent Pu(1), one Ir(1), and four equivalent Ir(2) atoms. In the second Si site, Si(2) is bonded to four equivalent Pu(1) and four equivalent Ir(1) atoms to form distorted SiPu4Ir4 tetrahedra that share corners with twelve equivalent Ir(2)Pu4Si4 tetrahedra, edges with two equivalent Ir(2)Pu4Si4 tetrahedra, edges with four equivalent Si(2)Pu4Ir4 tetrahedra, and faces with four equivalent Si(2)Pu4Ir4 tetrahedra. is represented by the CIF card [CIF]
data_Pu(SiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   4.134
_cell_length_c   9.846
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.230
_cell_formula_units_Z   2
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
  Pu  Pu0  1  0.500  0.000  0.746  1.0
  Pu  Pu1  1  0.000  0.500  0.254  1.0
  Si  Si2  1  0.500  0.000  0.130  1.0
  Si  Si3  1  0.000  0.500  0.870  1.0
  Si  Si4  1  0.500  0.500  0.500  1.0
  Si  Si5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.000  0.372  1.0
  Ir  Ir7  1  0.000  0.500  0.628  1.0
  Ir  Ir8  1  0.500  0.500  0.000  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Pu(IrSi)2 crystallizes in the tetragonal P4/nmm space group. Pu(1) is bonded in a 16-coordinate geometry to four equivalent Ir(1), four equivalent Ir(2), four equivalent Si(1), and four equivalent Si(2) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to four equivalent Pu(1), one Si(1), and four equivalent Si(2) atoms. In the second Ir site, Ir(2) is bonded to four equivalent Pu(1) and four equivalent Si(1) atoms to form distorted IrPu4Si4 tetrahedra that share corners with twelve equivalent Si(2)Pu4Ir4 tetrahedra, edges with two equivalent Si(2)Pu4Ir4 tetrahedra, edges with four equivalent Ir(2)Pu4Si4 tetrahedra, and faces with four equivalent Ir(2)Pu4Si4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent Pu(1), one Ir(1), and four equivalent Ir(2) atoms. In the second Si site, Si(2) is bonded to four equivalent Pu(1) and four equivalent Ir(1) atoms to form distorted SiPu4Ir4 tetrahedra that share corners with twelve equivalent Ir(2)Pu4Si4 tetrahedra, edges with two equivalent Ir(2)Pu4Si4 tetrahedra, edges with four equivalent Si(2)Pu4Ir4 tetrahedra, and faces with four equivalent Si(2)Pu4Ir4 tetrahedra. is represented by the CIF card [CIF]
data_Pu(SiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   4.134
_cell_length_c   9.846
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.230
_cell_formula_units_Z   2
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
  Pu  Pu0  1  0.500  0.000  0.746  1.0
  Pu  Pu1  1  0.000  0.500  0.254  1.0
  Si  Si2  1  0.500  0.000  0.130  1.0
  Si  Si3  1  0.000  0.500  0.870  1.0
  Si  Si4  1  0.500  0.500  0.500  1.0
  Si  Si5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.000  0.372  1.0
  Ir  Ir7  1  0.000  0.500  0.628  1.0
  Ir  Ir8  1  0.500  0.500  0.000  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
[/CIF]
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