The material described by NdO3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with six equivalent O(4)Nd4O2 octahedra, corners with ten equivalent O(3)Nd4O3 pentagonal bipyramids, corners with six equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4O2 octahedra, edges with three equivalent O(3)Nd4O3 pentagonal bipyramids, and edges with three equivalent O(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-72°. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Nd(1) atoms. In the third O site, O(3) is bonded to four equivalent Nd(1), one O(4), and two equivalent O(3) atoms to form distorted ONd4O3 pentagonal bipyramids that share corners with two equivalent O(4)Nd4O2 octahedra, corners with five equivalent O(3)Nd4O3 pentagonal bipyramids, corners with ten equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4O2 octahedra, edges with five equivalent O(3)Nd4O3 pentagonal bipyramids, edges with three equivalent O(1)Nd4 tetrahedra, and faces with two equivalent O(4)Nd4O2 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth O site, O(4) is bonded to four equivalent Nd(1) and two equivalent O(3) atoms to form ONd4O2 octahedra that share corners with four equivalent O(3)Nd4O3 pentagonal bipyramids, corners with twelve equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(4)Nd4O2 octahedra, edges with two equivalent O(3)Nd4O3 pentagonal bipyramids, edges with two equivalent O(1)Nd4 tetrahedra, and faces with four equivalent O(3)Nd4O3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.209
_cell_length_b   4.209
_cell_length_c   7.459
_cell_angle_alpha   69.168
_cell_angle_beta   69.168
_cell_angle_gamma   51.756
_symmetry_Int_Tables_number   1
_cell_volume   95.346
_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  0.564  0.564  0.721  1.0
  Nd  Nd1  1  0.436  0.436  0.279  1.0
  O  O2  1  0.709  0.709  0.369  1.0
  O  O3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.230  0.230  0.033  1.0
  O  O5  1  0.770  0.770  0.967  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.291  0.291  0.631  1.0
[/CIF]
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The material described by NdO3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with six equivalent O(4)Nd4O2 octahedra, corners with ten equivalent O(3)Nd4O3 pentagonal bipyramids, corners with six equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4O2 octahedra, edges with three equivalent O(3)Nd4O3 pentagonal bipyramids, and edges with three equivalent O(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-72°. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Nd(1) atoms. In the third O site, O(3) is bonded to four equivalent Nd(1), one O(4), and two equivalent O(3) atoms to form distorted ONd4O3 pentagonal bipyramids that share corners with two equivalent O(4)Nd4O2 octahedra, corners with five equivalent O(3)Nd4O3 pentagonal bipyramids, corners with ten equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4O2 octahedra, edges with five equivalent O(3)Nd4O3 pentagonal bipyramids, edges with three equivalent O(1)Nd4 tetrahedra, and faces with two equivalent O(4)Nd4O2 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth O site, O(4) is bonded to four equivalent Nd(1) and two equivalent O(3) atoms to form ONd4O2 octahedra that share corners with four equivalent O(3)Nd4O3 pentagonal bipyramids, corners with twelve equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(4)Nd4O2 octahedra, edges with two equivalent O(3)Nd4O3 pentagonal bipyramids, edges with two equivalent O(1)Nd4 tetrahedra, and faces with four equivalent O(3)Nd4O3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.209
_cell_length_b   4.209
_cell_length_c   7.459
_cell_angle_alpha   69.168
_cell_angle_beta   69.168
_cell_angle_gamma   51.756
_symmetry_Int_Tables_number   1
_cell_volume   95.346
_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  0.564  0.564  0.721  1.0
  Nd  Nd1  1  0.436  0.436  0.279  1.0
  O  O2  1  0.709  0.709  0.369  1.0
  O  O3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.230  0.230  0.033  1.0
  O  O5  1  0.770  0.770  0.967  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.291  0.291  0.631  1.0
[/CIF]
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