The material structure described by Nd4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cu(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(2) and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Nd(1), four equivalent Nd(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Nd(2), four equivalent Nd(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Nd4CuNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   3.830
_cell_length_c   12.636
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.654
_symmetry_Int_Tables_number   1
_cell_volume   185.310
_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  0.501  0.499  0.861  1.0
  Nd  Nd1  1  0.010  0.990  0.366  1.0
  Nd  Nd2  1  0.010  0.990  0.634  1.0
  Nd  Nd3  1  0.501  0.499  0.139  1.0
  Cu  Cu4  1  0.010  0.990  0.000  1.0
  Ni  Ni5  1  0.518  0.482  0.500  1.0
  O  O6  1  0.019  0.494  0.500  1.0
  O  O7  1  0.511  0.997  0.000  1.0
  O  O8  1  0.506  0.981  0.500  1.0
  O  O9  1  0.003  0.489  0.000  1.0
  O  O10  1  0.547  0.453  0.677  1.0
  O  O11  1  0.060  0.940  0.187  1.0
  O  O12  1  0.060  0.940  0.813  1.0
  O  O13  1  0.547  0.453  0.323  1.0
[/CIF]
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The material structure described by Nd4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cu(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(2) and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Nd(1), four equivalent Nd(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Nd(2), four equivalent Nd(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Nd4CuNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   3.830
_cell_length_c   12.636
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.654
_symmetry_Int_Tables_number   1
_cell_volume   185.310
_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  0.501  0.499  0.861  1.0
  Nd  Nd1  1  0.010  0.990  0.366  1.0
  Nd  Nd2  1  0.010  0.990  0.634  1.0
  Nd  Nd3  1  0.501  0.499  0.139  1.0
  Cu  Cu4  1  0.010  0.990  0.000  1.0
  Ni  Ni5  1  0.518  0.482  0.500  1.0
  O  O6  1  0.019  0.494  0.500  1.0
  O  O7  1  0.511  0.997  0.000  1.0
  O  O8  1  0.506  0.981  0.500  1.0
  O  O9  1  0.003  0.489  0.000  1.0
  O  O10  1  0.547  0.453  0.677  1.0
  O  O11  1  0.060  0.940  0.187  1.0
  O  O12  1  0.060  0.940  0.813  1.0
  O  O13  1  0.547  0.453  0.323  1.0
[/CIF]
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