The material structure described by Ba2NdNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. Nd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Nd(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Nd(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Ba2NdNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.118
_cell_length_b   6.118
_cell_length_c   6.179
_cell_angle_alpha   60.044
_cell_angle_beta   60.044
_cell_angle_gamma   60.112
_symmetry_Int_Tables_number   1
_cell_volume   163.768
_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  0.248  0.248  0.257  1.0
  Ba  Ba1  1  0.752  0.752  0.743  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.301  0.769  0.695  1.0
  O  O5  1  0.231  0.699  0.305  1.0
  O  O6  1  0.699  0.231  0.305  1.0
  O  O7  1  0.769  0.301  0.695  1.0
  O  O8  1  0.730  0.730  0.205  1.0
  O  O9  1  0.270  0.270  0.795  1.0
[/CIF]
.
The material structure described by Ba2NdNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. Nd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Nd(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Nd(1), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Ba2NdNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.118
_cell_length_b   6.118
_cell_length_c   6.179
_cell_angle_alpha   60.044
_cell_angle_beta   60.044
_cell_angle_gamma   60.112
_symmetry_Int_Tables_number   1
_cell_volume   163.768
_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  0.248  0.248  0.257  1.0
  Ba  Ba1  1  0.752  0.752  0.743  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.301  0.769  0.695  1.0
  O  O5  1  0.231  0.699  0.305  1.0
  O  O6  1  0.699  0.231  0.305  1.0
  O  O7  1  0.769  0.301  0.695  1.0
  O  O8  1  0.730  0.730  0.205  1.0
  O  O9  1  0.270  0.270  0.795  1.0
[/CIF]
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