The structure described by Nd(NiO2)2 crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NdO6 octahedra that share corners with four equivalent Nd(1)O6 octahedra, corners with eight equivalent Ni(1)O4 tetrahedra, and edges with two equivalent Ni(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with four equivalent Nd(1)O6 octahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Ni2 tetrahedra. is represented by the CIF card [CIF]
data_Nd(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   5.578
_cell_length_c   6.512
_cell_angle_alpha   90.000
_cell_angle_beta   117.583
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.160
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.688  0.907  0.376  1.0
  Ni  Ni3  1  0.312  0.093  0.624  1.0
  Ni  Ni4  1  0.812  0.407  0.624  1.0
  Ni  Ni5  1  0.188  0.593  0.376  1.0
  O  O6  1  0.147  0.250  0.793  1.0
  O  O7  1  0.853  0.750  0.207  1.0
  O  O8  1  0.353  0.750  0.207  1.0
  O  O9  1  0.647  0.250  0.793  1.0
  O  O10  1  0.667  0.243  0.333  1.0
  O  O11  1  0.333  0.757  0.667  1.0
  O  O12  1  0.833  0.743  0.667  1.0
  O  O13  1  0.167  0.257  0.333  1.0
[/CIF]
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The structure described by Nd(NiO2)2 crystallizes in the orthorhombic Cmce space group. Nd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NdO6 octahedra that share corners with four equivalent Nd(1)O6 octahedra, corners with eight equivalent Ni(1)O4 tetrahedra, and edges with two equivalent Ni(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with four equivalent Nd(1)O6 octahedra, corners with four equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Ni2 tetrahedra. is represented by the CIF card [CIF]
data_Nd(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   5.578
_cell_length_c   6.512
_cell_angle_alpha   90.000
_cell_angle_beta   117.583
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.160
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.688  0.907  0.376  1.0
  Ni  Ni3  1  0.312  0.093  0.624  1.0
  Ni  Ni4  1  0.812  0.407  0.624  1.0
  Ni  Ni5  1  0.188  0.593  0.376  1.0
  O  O6  1  0.147  0.250  0.793  1.0
  O  O7  1  0.853  0.750  0.207  1.0
  O  O8  1  0.353  0.750  0.207  1.0
  O  O9  1  0.647  0.250  0.793  1.0
  O  O10  1  0.667  0.243  0.333  1.0
  O  O11  1  0.333  0.757  0.667  1.0
  O  O12  1  0.833  0.743  0.667  1.0
  O  O13  1  0.167  0.257  0.333  1.0
[/CIF]
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