The material described by Nd2Cu2O5 crystallizes in the orthorhombic Pbam space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form ONd4Cu2 octahedra that share corners with four equivalent O(3)Nd3Cu2 square pyramids, edges with two equivalent O(1)Nd4Cu2 octahedra, and faces with four equivalent O(3)Nd3Cu2 square pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to three equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd3Cu2 square pyramids that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with six equivalent O(3)Nd3Cu2 square pyramids,  an edgeedge with one O(3)Nd3Cu2 square pyramid, and faces with two equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF card [CIF]
data_Nd2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.790
_cell_length_b   5.725
_cell_length_c   10.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.288
_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  0.500  0.150  0.851  1.0
  Nd  Nd1  1  0.500  0.850  0.149  1.0
  Nd  Nd2  1  0.500  0.650  0.649  1.0
  Nd  Nd3  1  0.500  0.350  0.351  1.0
  Cu  Cu4  1  0.000  0.189  0.595  1.0
  Cu  Cu5  1  0.000  0.811  0.405  1.0
  Cu  Cu6  1  0.000  0.689  0.905  1.0
  Cu  Cu7  1  0.000  0.311  0.095  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.000  0.910  0.707  1.0
  O  O11  1  0.000  0.090  0.293  1.0
  O  O12  1  0.000  0.410  0.793  1.0
  O  O13  1  0.000  0.590  0.207  1.0
  O  O14  1  0.500  0.226  0.601  1.0
  O  O15  1  0.500  0.774  0.399  1.0
  O  O16  1  0.500  0.274  0.101  1.0
  O  O17  1  0.500  0.726  0.899  1.0
[/CIF]
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The material described by Nd2Cu2O5 crystallizes in the orthorhombic Pbam space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form ONd4Cu2 octahedra that share corners with four equivalent O(3)Nd3Cu2 square pyramids, edges with two equivalent O(1)Nd4Cu2 octahedra, and faces with four equivalent O(3)Nd3Cu2 square pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to three equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd3Cu2 square pyramids that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with six equivalent O(3)Nd3Cu2 square pyramids,  an edgeedge with one O(3)Nd3Cu2 square pyramid, and faces with two equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF card [CIF]
data_Nd2Cu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.790
_cell_length_b   5.725
_cell_length_c   10.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.288
_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  0.500  0.150  0.851  1.0
  Nd  Nd1  1  0.500  0.850  0.149  1.0
  Nd  Nd2  1  0.500  0.650  0.649  1.0
  Nd  Nd3  1  0.500  0.350  0.351  1.0
  Cu  Cu4  1  0.000  0.189  0.595  1.0
  Cu  Cu5  1  0.000  0.811  0.405  1.0
  Cu  Cu6  1  0.000  0.689  0.905  1.0
  Cu  Cu7  1  0.000  0.311  0.095  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.000  0.910  0.707  1.0
  O  O11  1  0.000  0.090  0.293  1.0
  O  O12  1  0.000  0.410  0.793  1.0
  O  O13  1  0.000  0.590  0.207  1.0
  O  O14  1  0.500  0.226  0.601  1.0
  O  O15  1  0.500  0.774  0.399  1.0
  O  O16  1  0.500  0.274  0.101  1.0
  O  O17  1  0.500  0.726  0.899  1.0
[/CIF]
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