The material described by Nd2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) 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 15°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge, corner, and face-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   6.668
_cell_length_c   5.682
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.020
_symmetry_Int_Tables_number   1
_cell_volume   187.695
_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  0.863  0.137  0.483  1.0
  Nd  Nd1  1  0.637  0.363  0.983  1.0
  Nd  Nd2  1  0.363  0.637  0.017  1.0
  Nd  Nd3  1  0.137  0.863  0.517  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.771  0.729  0.250  1.0
  O  O7  1  0.820  0.180  0.071  1.0
  O  O8  1  0.729  0.771  0.750  1.0
  O  O9  1  0.680  0.320  0.571  1.0
  O  O10  1  0.271  0.229  0.250  1.0
  O  O11  1  0.180  0.820  0.929  1.0
  O  O12  1  0.229  0.271  0.750  1.0
  O  O13  1  0.320  0.680  0.429  1.0
[/CIF]
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The material described by Nd2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) 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 15°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge, corner, and face-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Nd(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   6.668
_cell_length_c   5.682
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.020
_symmetry_Int_Tables_number   1
_cell_volume   187.695
_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  0.863  0.137  0.483  1.0
  Nd  Nd1  1  0.637  0.363  0.983  1.0
  Nd  Nd2  1  0.363  0.637  0.017  1.0
  Nd  Nd3  1  0.137  0.863  0.517  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.771  0.729  0.250  1.0
  O  O7  1  0.820  0.180  0.071  1.0
  O  O8  1  0.729  0.771  0.750  1.0
  O  O9  1  0.680  0.320  0.571  1.0
  O  O10  1  0.271  0.229  0.250  1.0
  O  O11  1  0.180  0.820  0.929  1.0
  O  O12  1  0.229  0.271  0.750  1.0
  O  O13  1  0.320  0.680  0.429  1.0
[/CIF]
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