The crystal structure described by Ba4Nd(IrO4)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to one O(3), two equivalent O(1), three equivalent O(2), and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. Nd(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form NdO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form IrO6 octahedra that share corners with three equivalent Nd(1)O6 octahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Ir site, Ir(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra and faces with two equivalent Ir(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ir(1), and one Ir(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to three equivalent Ba(2), one Nd(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ir(1), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba4Nd(IrO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.005
_cell_length_b   6.005
_cell_length_c   10.790
_cell_angle_alpha   71.207
_cell_angle_beta   71.207
_cell_angle_gamma   59.938
_symmetry_Int_Tables_number   1
_cell_volume   312.595
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.871  0.871  0.387  1.0
  Ba  Ba1  1  0.129  0.129  0.613  1.0
  Ba  Ba2  1  0.276  0.276  0.148  1.0
  Ba  Ba3  1  0.724  0.724  0.852  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Ir  Ir5  1  0.572  0.572  0.245  1.0
  Ir  Ir6  1  0.428  0.428  0.755  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.382  0.850  0.366  1.0
  O  O9  1  0.618  0.150  0.634  1.0
  O  O10  1  0.150  0.618  0.634  1.0
  O  O11  1  0.850  0.382  0.366  1.0
  O  O12  1  0.761  0.761  0.112  1.0
  O  O13  1  0.239  0.239  0.888  1.0
  O  O14  1  0.375  0.375  0.392  1.0
  O  O15  1  0.625  0.625  0.608  1.0
  O  O16  1  0.283  0.754  0.147  1.0
  O  O17  1  0.717  0.246  0.853  1.0
  O  O18  1  0.246  0.717  0.853  1.0
  O  O19  1  0.754  0.283  0.147  1.0
[/CIF]
.
The crystal structure described by Ba4Nd(IrO4)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to one O(3), two equivalent O(1), three equivalent O(2), and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Nd(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-19°. Nd(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form NdO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form IrO6 octahedra that share corners with three equivalent Nd(1)O6 octahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Ir site, Ir(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra and faces with two equivalent Ir(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ir(1), and one Ir(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to three equivalent Ba(2), one Nd(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Ir(1), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba4Nd(IrO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.005
_cell_length_b   6.005
_cell_length_c   10.790
_cell_angle_alpha   71.207
_cell_angle_beta   71.207
_cell_angle_gamma   59.938
_symmetry_Int_Tables_number   1
_cell_volume   312.595
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.871  0.871  0.387  1.0
  Ba  Ba1  1  0.129  0.129  0.613  1.0
  Ba  Ba2  1  0.276  0.276  0.148  1.0
  Ba  Ba3  1  0.724  0.724  0.852  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Ir  Ir5  1  0.572  0.572  0.245  1.0
  Ir  Ir6  1  0.428  0.428  0.755  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.382  0.850  0.366  1.0
  O  O9  1  0.618  0.150  0.634  1.0
  O  O10  1  0.150  0.618  0.634  1.0
  O  O11  1  0.850  0.382  0.366  1.0
  O  O12  1  0.761  0.761  0.112  1.0
  O  O13  1  0.239  0.239  0.888  1.0
  O  O14  1  0.375  0.375  0.392  1.0
  O  O15  1  0.625  0.625  0.608  1.0
  O  O16  1  0.283  0.754  0.147  1.0
  O  O17  1  0.717  0.246  0.853  1.0
  O  O18  1  0.246  0.717  0.853  1.0
  O  O19  1  0.754  0.283  0.147  1.0
[/CIF]
.