The material structure described by Nd2NiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Ni(1) atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent O(1)Nd4Ni2 octahedra, corners with six equivalent O(2)Nd4 tetrahedra, corners with six equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Ni2 octahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and faces with four equivalent O(3)Nd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with six equivalent O(1)Nd4Ni2 octahedra, corners with six equivalent O(3)Nd4Ni2 octahedra, corners with four equivalent O(2)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4Ni2 octahedra,  an edgeedge with one O(3)Nd4Ni2 octahedra, and edges with four equivalent O(4)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. In the third O site, O(3) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Ni(1) atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent O(3)Nd4Ni2 octahedra, corners with six equivalent O(2)Nd4 tetrahedra, corners with six equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(3)Nd4Ni2 octahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with six equivalent O(1)Nd4Ni2 octahedra, corners with six equivalent O(3)Nd4Ni2 octahedra, corners with four equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4Ni2 octahedra,  an edgeedge with one O(3)Nd4Ni2 octahedra, and edges with four equivalent O(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. is represented by the CIF card [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   6.824
_cell_length_c   3.949
_cell_angle_alpha   73.040
_cell_angle_beta   89.999
_cell_angle_gamma   106.599
_symmetry_Int_Tables_number   1
_cell_volume   96.684
_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
  Nd  Nd0  1  0.648  0.302  0.350  1.0
  Nd  Nd1  1  0.347  0.702  0.648  1.0
  Ni  Ni2  1  0.997  0.001  0.998  1.0
  O  O3  1  0.497  0.002  0.995  1.0
  O  O4  1  0.747  0.500  0.749  1.0
  O  O5  1  0.995  0.001  0.497  1.0
  O  O6  1  0.248  0.503  0.248  1.0
[/CIF]
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The material structure described by Nd2NiO4 crystallizes in the triclinic P1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Ni(1) atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent O(1)Nd4Ni2 octahedra, corners with six equivalent O(2)Nd4 tetrahedra, corners with six equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Ni2 octahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and faces with four equivalent O(3)Nd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with six equivalent O(1)Nd4Ni2 octahedra, corners with six equivalent O(3)Nd4Ni2 octahedra, corners with four equivalent O(2)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4Ni2 octahedra,  an edgeedge with one O(3)Nd4Ni2 octahedra, and edges with four equivalent O(4)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. In the third O site, O(3) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Ni(1) atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent O(3)Nd4Ni2 octahedra, corners with six equivalent O(2)Nd4 tetrahedra, corners with six equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(3)Nd4Ni2 octahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with six equivalent O(1)Nd4Ni2 octahedra, corners with six equivalent O(3)Nd4Ni2 octahedra, corners with four equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4Ni2 octahedra,  an edgeedge with one O(3)Nd4Ni2 octahedra, and edges with four equivalent O(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°. is represented by the CIF card [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   6.824
_cell_length_c   3.949
_cell_angle_alpha   73.040
_cell_angle_beta   89.999
_cell_angle_gamma   106.599
_symmetry_Int_Tables_number   1
_cell_volume   96.684
_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
  Nd  Nd0  1  0.648  0.302  0.350  1.0
  Nd  Nd1  1  0.347  0.702  0.648  1.0
  Ni  Ni2  1  0.997  0.001  0.998  1.0
  O  O3  1  0.497  0.002  0.995  1.0
  O  O4  1  0.747  0.500  0.749  1.0
  O  O5  1  0.995  0.001  0.497  1.0
  O  O6  1  0.248  0.503  0.248  1.0
[/CIF]
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