The material structure described by Nd3IrO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ir(1)O6 octahedra, corners with three equivalent Nd(2)O7 pentagonal bipyramids, edges with two equivalent Ir(1)O6 octahedra, and edges with two equivalent Nd(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. Ir(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Nd(2)O7 pentagonal bipyramids, and edges with four equivalent Nd(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(2) and two equivalent Ir(1) atoms to form distorted ONd2Ir2 trigonal pyramids that share corners with four equivalent O(2)Nd4 tetrahedra and corners with two equivalent O(1)Nd2Ir2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with six equivalent O(2)Nd4 tetrahedra, corners with two equivalent O(1)Nd2Ir2 trigonal pyramids, and  an edgeedge with one O(2)Nd4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Nd(2), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Nd3IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.620
_cell_length_c   7.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.913
_symmetry_Int_Tables_number   1
_cell_volume   306.626
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Nd  Nd2  1  0.472  0.914  0.750  1.0
  Nd  Nd3  1  0.528  0.086  0.250  1.0
  Nd  Nd4  1  0.914  0.472  0.750  1.0
  Nd  Nd5  1  0.086  0.528  0.250  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.593  0.593  0.750  1.0
  O  O9  1  0.407  0.407  0.250  1.0
  O  O10  1  0.843  0.105  0.750  1.0
  O  O11  1  0.157  0.895  0.250  1.0
  O  O12  1  0.105  0.843  0.750  1.0
  O  O13  1  0.895  0.157  0.250  1.0
  O  O14  1  0.442  0.189  0.959  1.0
  O  O15  1  0.558  0.811  0.459  1.0
  O  O16  1  0.189  0.442  0.959  1.0
  O  O17  1  0.811  0.558  0.459  1.0
  O  O18  1  0.442  0.189  0.541  1.0
  O  O19  1  0.558  0.811  0.041  1.0
  O  O20  1  0.811  0.558  0.041  1.0
  O  O21  1  0.189  0.442  0.541  1.0
[/CIF]
.
The material structure described by Nd3IrO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Ir(1)O6 octahedra, corners with three equivalent Nd(2)O7 pentagonal bipyramids, edges with two equivalent Ir(1)O6 octahedra, and edges with two equivalent Nd(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. Ir(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Nd(2)O7 pentagonal bipyramids, and edges with four equivalent Nd(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(2) and two equivalent Ir(1) atoms to form distorted ONd2Ir2 trigonal pyramids that share corners with four equivalent O(2)Nd4 tetrahedra and corners with two equivalent O(1)Nd2Ir2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with six equivalent O(2)Nd4 tetrahedra, corners with two equivalent O(1)Nd2Ir2 trigonal pyramids, and  an edgeedge with one O(2)Nd4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Nd(2), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Nd3IrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.620
_cell_length_b   6.620
_cell_length_c   7.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.913
_symmetry_Int_Tables_number   1
_cell_volume   306.626
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Nd  Nd2  1  0.472  0.914  0.750  1.0
  Nd  Nd3  1  0.528  0.086  0.250  1.0
  Nd  Nd4  1  0.914  0.472  0.750  1.0
  Nd  Nd5  1  0.086  0.528  0.250  1.0
  Ir  Ir6  1  0.500  0.500  0.000  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.593  0.593  0.750  1.0
  O  O9  1  0.407  0.407  0.250  1.0
  O  O10  1  0.843  0.105  0.750  1.0
  O  O11  1  0.157  0.895  0.250  1.0
  O  O12  1  0.105  0.843  0.750  1.0
  O  O13  1  0.895  0.157  0.250  1.0
  O  O14  1  0.442  0.189  0.959  1.0
  O  O15  1  0.558  0.811  0.459  1.0
  O  O16  1  0.189  0.442  0.959  1.0
  O  O17  1  0.811  0.558  0.459  1.0
  O  O18  1  0.442  0.189  0.541  1.0
  O  O19  1  0.558  0.811  0.041  1.0
  O  O20  1  0.811  0.558  0.041  1.0
  O  O21  1  0.189  0.442  0.541  1.0
[/CIF]
.