The material described by Nd2NiO4 crystallizes in the orthorhombic Immm space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three 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 distorted ONd4Ni2 octahedra that share corners with two equivalent O(1)Nd4Ni2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Ni2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(3)Nd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Nd(1) 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(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-69°. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form ONd4Ni2 octahedra that share corners with two equivalent O(3)Nd4Ni2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(3)Nd4Ni2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Ni2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.853
_cell_length_b   6.749
_cell_length_c   4.006
_cell_angle_alpha   72.731
_cell_angle_beta   90.000
_cell_angle_gamma   106.608
_symmetry_Int_Tables_number   1
_cell_volume   94.898
_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  0.646  0.300  0.349  1.0
  Nd  Nd1  1  0.348  0.703  0.647  1.0
  Ni  Ni2  1  0.998  0.002  0.998  1.0
  O  O3  1  0.497  0.002  0.997  1.0
  O  O4  1  0.742  0.492  0.753  1.0
  O  O5  1  0.997  0.002  0.497  1.0
  O  O6  1  0.251  0.511  0.243  1.0
[/CIF]
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The material described by Nd2NiO4 crystallizes in the orthorhombic Immm space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are three 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 distorted ONd4Ni2 octahedra that share corners with two equivalent O(1)Nd4Ni2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Ni2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(3)Nd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Nd(1) 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(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-69°. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form ONd4Ni2 octahedra that share corners with two equivalent O(3)Nd4Ni2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(3)Nd4Ni2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Ni2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.853
_cell_length_b   6.749
_cell_length_c   4.006
_cell_angle_alpha   72.731
_cell_angle_beta   90.000
_cell_angle_gamma   106.608
_symmetry_Int_Tables_number   1
_cell_volume   94.898
_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  0.646  0.300  0.349  1.0
  Nd  Nd1  1  0.348  0.703  0.647  1.0
  Ni  Ni2  1  0.998  0.002  0.998  1.0
  O  O3  1  0.497  0.002  0.997  1.0
  O  O4  1  0.742  0.492  0.753  1.0
  O  O5  1  0.997  0.002  0.497  1.0
  O  O6  1  0.251  0.511  0.243  1.0
[/CIF]
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