The material described by CaNd2(CuO2)4 crystallizes in the orthorhombic Ccce space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing NdO6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Nd(1), one Cu(1), and one Cu(2) atom. In the second O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Nd(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_CaNd2(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.290
_cell_length_b   6.290
_cell_length_c   11.421
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.842
_symmetry_Int_Tables_number   1
_cell_volume   399.547
_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
  Ca  Ca0  1  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Nd  Nd2  1  0.750  0.750  0.085  1.0
  Nd  Nd3  1  0.250  0.250  0.585  1.0
  Nd  Nd4  1  0.250  0.250  0.915  1.0
  Nd  Nd5  1  0.750  0.750  0.415  1.0
  Cu  Cu6  1  0.750  0.250  0.068  1.0
  Cu  Cu7  1  0.750  0.250  0.568  1.0
  Cu  Cu8  1  0.250  0.750  0.932  1.0
  Cu  Cu9  1  0.250  0.750  0.432  1.0
  Cu  Cu10  1  0.750  0.250  0.318  1.0
  Cu  Cu11  1  0.750  0.250  0.818  1.0
  Cu  Cu12  1  0.250  0.750  0.682  1.0
  Cu  Cu13  1  0.250  0.750  0.182  1.0
  O  O14  1  0.651  0.398  0.194  1.0
  O  O15  1  0.898  0.151  0.694  1.0
  O  O16  1  0.602  0.349  0.694  1.0
  O  O17  1  0.849  0.102  0.194  1.0
  O  O18  1  0.349  0.602  0.806  1.0
  O  O19  1  0.102  0.849  0.306  1.0
  O  O20  1  0.398  0.651  0.306  1.0
  O  O21  1  0.151  0.898  0.806  1.0
  O  O22  1  0.179  0.929  0.058  1.0
  O  O23  1  0.429  0.679  0.558  1.0
  O  O24  1  0.071  0.821  0.558  1.0
  O  O25  1  0.321  0.571  0.058  1.0
  O  O26  1  0.821  0.071  0.942  1.0
  O  O27  1  0.571  0.321  0.442  1.0
  O  O28  1  0.929  0.179  0.442  1.0
  O  O29  1  0.679  0.429  0.942  1.0
[/CIF]
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The material described by CaNd2(CuO2)4 crystallizes in the orthorhombic Ccce space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing NdO6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Nd(1), one Cu(1), and one Cu(2) atom. In the second O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Nd(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_CaNd2(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.290
_cell_length_b   6.290
_cell_length_c   11.421
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.842
_symmetry_Int_Tables_number   1
_cell_volume   399.547
_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
  Ca  Ca0  1  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Nd  Nd2  1  0.750  0.750  0.085  1.0
  Nd  Nd3  1  0.250  0.250  0.585  1.0
  Nd  Nd4  1  0.250  0.250  0.915  1.0
  Nd  Nd5  1  0.750  0.750  0.415  1.0
  Cu  Cu6  1  0.750  0.250  0.068  1.0
  Cu  Cu7  1  0.750  0.250  0.568  1.0
  Cu  Cu8  1  0.250  0.750  0.932  1.0
  Cu  Cu9  1  0.250  0.750  0.432  1.0
  Cu  Cu10  1  0.750  0.250  0.318  1.0
  Cu  Cu11  1  0.750  0.250  0.818  1.0
  Cu  Cu12  1  0.250  0.750  0.682  1.0
  Cu  Cu13  1  0.250  0.750  0.182  1.0
  O  O14  1  0.651  0.398  0.194  1.0
  O  O15  1  0.898  0.151  0.694  1.0
  O  O16  1  0.602  0.349  0.694  1.0
  O  O17  1  0.849  0.102  0.194  1.0
  O  O18  1  0.349  0.602  0.806  1.0
  O  O19  1  0.102  0.849  0.306  1.0
  O  O20  1  0.398  0.651  0.306  1.0
  O  O21  1  0.151  0.898  0.806  1.0
  O  O22  1  0.179  0.929  0.058  1.0
  O  O23  1  0.429  0.679  0.558  1.0
  O  O24  1  0.071  0.821  0.558  1.0
  O  O25  1  0.321  0.571  0.058  1.0
  O  O26  1  0.821  0.071  0.942  1.0
  O  O27  1  0.571  0.321  0.442  1.0
  O  O28  1  0.929  0.179  0.442  1.0
  O  O29  1  0.679  0.429  0.942  1.0
[/CIF]
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