The compound described by NdIr3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ir(3) and nine equivalent Ir(1) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Ir(2) and twelve equivalent Ir(1) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Ir(3), two equivalent Ir(2), and four equivalent Ir(1) atoms to form IrNd5Ir7 cuboctahedra that share corners with two equivalent Ir(3)Nd6Ir6 cuboctahedra, corners with fifteen equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with eight equivalent Ir(1)Nd5Ir7 cuboctahedra, faces with three equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eleven equivalent Ir(1)Nd5Ir7 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ir(1) atoms. In the third Ir site, Ir(3) is bonded to six equivalent Nd(1) and six equivalent Ir(1) atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with six equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eighteen equivalent Ir(1)Nd5Ir7 cuboctahedra. is represented by the CIF card [CIF]
data_NdIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.340
_cell_length_b   9.340
_cell_length_c   9.340
_cell_angle_alpha   33.325
_cell_angle_beta   33.325
_cell_angle_gamma   33.325
_symmetry_Int_Tables_number   1
_cell_volume   218.940
_cell_formula_units_Z   3
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
  Nd  Nd0  1  0.860  0.860  0.860  1.0
  Nd  Nd1  1  0.140  0.140  0.140  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Ir  Ir3  1  0.421  0.915  0.421  1.0
  Ir  Ir4  1  0.421  0.421  0.915  1.0
  Ir  Ir5  1  0.915  0.421  0.421  1.0
  Ir  Ir6  1  0.579  0.085  0.579  1.0
  Ir  Ir7  1  0.579  0.579  0.085  1.0
  Ir  Ir8  1  0.085  0.579  0.579  1.0
  Ir  Ir9  1  0.668  0.668  0.668  1.0
  Ir  Ir10  1  0.332  0.332  0.332  1.0
  Ir  Ir11  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by NdIr3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ir(3) and nine equivalent Ir(1) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Ir(2) and twelve equivalent Ir(1) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Ir(3), two equivalent Ir(2), and four equivalent Ir(1) atoms to form IrNd5Ir7 cuboctahedra that share corners with two equivalent Ir(3)Nd6Ir6 cuboctahedra, corners with fifteen equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with eight equivalent Ir(1)Nd5Ir7 cuboctahedra, faces with three equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eleven equivalent Ir(1)Nd5Ir7 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ir(1) atoms. In the third Ir site, Ir(3) is bonded to six equivalent Nd(1) and six equivalent Ir(1) atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent Ir(1)Nd5Ir7 cuboctahedra, edges with six equivalent Ir(3)Nd6Ir6 cuboctahedra, and faces with eighteen equivalent Ir(1)Nd5Ir7 cuboctahedra. is represented by the CIF card [CIF]
data_NdIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.340
_cell_length_b   9.340
_cell_length_c   9.340
_cell_angle_alpha   33.325
_cell_angle_beta   33.325
_cell_angle_gamma   33.325
_symmetry_Int_Tables_number   1
_cell_volume   218.940
_cell_formula_units_Z   3
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
  Nd  Nd0  1  0.860  0.860  0.860  1.0
  Nd  Nd1  1  0.140  0.140  0.140  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Ir  Ir3  1  0.421  0.915  0.421  1.0
  Ir  Ir4  1  0.421  0.421  0.915  1.0
  Ir  Ir5  1  0.915  0.421  0.421  1.0
  Ir  Ir6  1  0.579  0.085  0.579  1.0
  Ir  Ir7  1  0.579  0.579  0.085  1.0
  Ir  Ir8  1  0.085  0.579  0.579  1.0
  Ir  Ir9  1  0.668  0.668  0.668  1.0
  Ir  Ir10  1  0.332  0.332  0.332  1.0
  Ir  Ir11  1  0.500  0.500  0.500  1.0
[/CIF]
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