The structure described by Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Nd(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Nd(1), and one Ir(1) atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Nd(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Nd2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   5.522
_cell_length_c   9.627
_cell_angle_alpha   54.878
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.194
_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
  Nd  Nd0  1  0.558  0.235  0.751  1.0
  Nd  Nd1  1  0.942  0.235  0.251  1.0
  Nd  Nd2  1  0.442  0.765  0.249  1.0
  Nd  Nd3  1  0.058  0.765  0.749  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.798  0.151  0.550  1.0
  O  O9  1  0.702  0.151  0.050  1.0
  O  O10  1  0.202  0.849  0.450  1.0
  O  O11  1  0.298  0.849  0.950  1.0
  O  O12  1  0.971  0.347  0.748  1.0
  O  O13  1  0.529  0.347  0.248  1.0
  O  O14  1  0.029  0.653  0.252  1.0
  O  O15  1  0.471  0.653  0.752  1.0
  O  O16  1  0.295  0.254  0.550  1.0
  O  O17  1  0.205  0.254  0.050  1.0
  O  O18  1  0.705  0.746  0.450  1.0
  O  O19  1  0.795  0.746  0.950  1.0
[/CIF]
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The structure described by Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Nd(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Nd(1), and one Ir(1) atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Nd(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Nd2MgIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   5.522
_cell_length_c   9.627
_cell_angle_alpha   54.878
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.194
_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
  Nd  Nd0  1  0.558  0.235  0.751  1.0
  Nd  Nd1  1  0.942  0.235  0.251  1.0
  Nd  Nd2  1  0.442  0.765  0.249  1.0
  Nd  Nd3  1  0.058  0.765  0.749  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  Ir  Ir6  1  0.000  0.500  0.500  1.0
  Ir  Ir7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.798  0.151  0.550  1.0
  O  O9  1  0.702  0.151  0.050  1.0
  O  O10  1  0.202  0.849  0.450  1.0
  O  O11  1  0.298  0.849  0.950  1.0
  O  O12  1  0.971  0.347  0.748  1.0
  O  O13  1  0.529  0.347  0.248  1.0
  O  O14  1  0.029  0.653  0.252  1.0
  O  O15  1  0.471  0.653  0.752  1.0
  O  O16  1  0.295  0.254  0.550  1.0
  O  O17  1  0.205  0.254  0.050  1.0
  O  O18  1  0.705  0.746  0.450  1.0
  O  O19  1  0.795  0.746  0.950  1.0
[/CIF]
.