The material structure described by NdNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_NdNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.384
_cell_length_b   5.389
_cell_length_c   7.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.613
_cell_formula_units_Z   4
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  0.008  0.960  0.750  1.0
  Nd  Nd1  1  0.492  0.460  0.750  1.0
  Nd  Nd2  1  0.508  0.540  0.250  1.0
  Nd  Nd3  1  0.992  0.040  0.250  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.717  0.284  0.461  1.0
  O  O9  1  0.783  0.784  0.039  1.0
  O  O10  1  0.217  0.216  0.539  1.0
  O  O11  1  0.283  0.716  0.961  1.0
  O  O12  1  0.283  0.716  0.539  1.0
  O  O13  1  0.217  0.216  0.961  1.0
  O  O14  1  0.783  0.784  0.461  1.0
  O  O15  1  0.717  0.284  0.039  1.0
  O  O16  1  0.072  0.492  0.250  1.0
  O  O17  1  0.428  0.992  0.250  1.0
  O  O18  1  0.572  0.008  0.750  1.0
  O  O19  1  0.928  0.508  0.750  1.0
[/CIF]
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The material structure described by NdNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_NdNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.384
_cell_length_b   5.389
_cell_length_c   7.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.613
_cell_formula_units_Z   4
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  0.008  0.960  0.750  1.0
  Nd  Nd1  1  0.492  0.460  0.750  1.0
  Nd  Nd2  1  0.508  0.540  0.250  1.0
  Nd  Nd3  1  0.992  0.040  0.250  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.717  0.284  0.461  1.0
  O  O9  1  0.783  0.784  0.039  1.0
  O  O10  1  0.217  0.216  0.539  1.0
  O  O11  1  0.283  0.716  0.961  1.0
  O  O12  1  0.283  0.716  0.539  1.0
  O  O13  1  0.217  0.216  0.961  1.0
  O  O14  1  0.783  0.784  0.461  1.0
  O  O15  1  0.717  0.284  0.039  1.0
  O  O16  1  0.072  0.492  0.250  1.0
  O  O17  1  0.428  0.992  0.250  1.0
  O  O18  1  0.572  0.008  0.750  1.0
  O  O19  1  0.928  0.508  0.750  1.0
[/CIF]
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