The crystal structure described by NdO3 crystallizes in the triclinic P1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to one O(3), one O(4), three equivalent O(1), three equivalent O(5), and three equivalent O(6) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), and three equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2) and three equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with three equivalent O(5)Nd3O tetrahedra, corners with six equivalent O(1)Nd4 tetrahedra, edges with three equivalent O(5)Nd3O tetrahedra, and edges with three equivalent O(3)Nd4 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Nd(2) and one O(4) atom. In the third O site, O(3) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with three equivalent O(5)Nd3O tetrahedra, corners with six equivalent O(3)Nd4 tetrahedra, and edges with three equivalent O(1)Nd4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Nd(1), one Nd(2), and one O(2) atom. In the fifth O site, O(5) is bonded to three equivalent Nd(1) and one O(6) atom to form distorted ONd3O tetrahedra that share corners with three equivalent O(1)Nd4 tetrahedra, corners with three equivalent O(3)Nd4 tetrahedra, corners with six equivalent O(5)Nd3O tetrahedra, and edges with three equivalent O(1)Nd4 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one O(5) atom. is represented by the CIF card [CIF]
data_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.189
_cell_length_b   4.196
_cell_length_c   7.774
_cell_angle_alpha   82.813
_cell_angle_beta   105.547
_cell_angle_gamma   119.302
_symmetry_Int_Tables_number   1
_cell_volume   114.788
_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  0.534  0.812  0.257  1.0
  Nd  Nd1  1  0.398  0.164  0.644  1.0
  O  O2  1  0.239  0.154  0.339  1.0
  O  O3  1  0.101  0.396  0.821  1.0
  O  O4  1  0.693  0.813  0.582  1.0
  O  O5  1  0.317  0.726  0.905  1.0
  O  O6  1  0.806  0.481  0.133  1.0
  O  O7  1  0.915  0.458  0.320  1.0
[/CIF]
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The crystal structure described by NdO3 crystallizes in the triclinic P1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to one O(3), one O(4), three equivalent O(1), three equivalent O(5), and three equivalent O(6) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), and three equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2) and three equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with three equivalent O(5)Nd3O tetrahedra, corners with six equivalent O(1)Nd4 tetrahedra, edges with three equivalent O(5)Nd3O tetrahedra, and edges with three equivalent O(3)Nd4 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Nd(2) and one O(4) atom. In the third O site, O(3) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with three equivalent O(5)Nd3O tetrahedra, corners with six equivalent O(3)Nd4 tetrahedra, and edges with three equivalent O(1)Nd4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Nd(1), one Nd(2), and one O(2) atom. In the fifth O site, O(5) is bonded to three equivalent Nd(1) and one O(6) atom to form distorted ONd3O tetrahedra that share corners with three equivalent O(1)Nd4 tetrahedra, corners with three equivalent O(3)Nd4 tetrahedra, corners with six equivalent O(5)Nd3O tetrahedra, and edges with three equivalent O(1)Nd4 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one O(5) atom. is represented by the CIF card [CIF]
data_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.189
_cell_length_b   4.196
_cell_length_c   7.774
_cell_angle_alpha   82.813
_cell_angle_beta   105.547
_cell_angle_gamma   119.302
_symmetry_Int_Tables_number   1
_cell_volume   114.788
_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  0.534  0.812  0.257  1.0
  Nd  Nd1  1  0.398  0.164  0.644  1.0
  O  O2  1  0.239  0.154  0.339  1.0
  O  O3  1  0.101  0.396  0.821  1.0
  O  O4  1  0.693  0.813  0.582  1.0
  O  O5  1  0.317  0.726  0.905  1.0
  O  O6  1  0.806  0.481  0.133  1.0
  O  O7  1  0.915  0.458  0.320  1.0
[/CIF]
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