The material structure described by MgNd2(CuO2)4 crystallizes in the tetragonal I-4 space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Nd(1), one Nd(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Nd2Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.780
_cell_length_c   7.109
_cell_angle_alpha   114.049
_cell_angle_beta   114.052
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   194.226
_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  0.875  0.125  0.750  1.0
  Nd  Nd1  1  0.125  0.875  0.250  1.0
  Mg  Mg2  1  0.625  0.375  0.250  1.0
  Cu  Cu3  1  0.484  0.936  0.920  1.0
  Cu  Cu4  1  0.437  0.485  0.921  1.0
  Cu  Cu5  1  0.065  0.563  0.579  1.0
  Cu  Cu6  1  0.515  0.516  0.579  1.0
  O  O7  1  0.727  0.531  0.880  1.0
  O  O8  1  0.153  0.850  0.881  1.0
  O  O9  1  0.276  0.468  0.095  1.0
  O  O10  1  0.819  0.127  0.095  1.0
  O  O11  1  0.532  0.181  0.405  1.0
  O  O12  1  0.873  0.724  0.404  1.0
  O  O13  1  0.151  0.273  0.620  1.0
  O  O14  1  0.469  0.847  0.620  1.0
[/CIF]
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The material structure described by MgNd2(CuO2)4 crystallizes in the tetragonal I-4 space group. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Nd(1), one Nd(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Nd2Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.780
_cell_length_c   7.109
_cell_angle_alpha   114.049
_cell_angle_beta   114.052
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   194.226
_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  0.875  0.125  0.750  1.0
  Nd  Nd1  1  0.125  0.875  0.250  1.0
  Mg  Mg2  1  0.625  0.375  0.250  1.0
  Cu  Cu3  1  0.484  0.936  0.920  1.0
  Cu  Cu4  1  0.437  0.485  0.921  1.0
  Cu  Cu5  1  0.065  0.563  0.579  1.0
  Cu  Cu6  1  0.515  0.516  0.579  1.0
  O  O7  1  0.727  0.531  0.880  1.0
  O  O8  1  0.153  0.850  0.881  1.0
  O  O9  1  0.276  0.468  0.095  1.0
  O  O10  1  0.819  0.127  0.095  1.0
  O  O11  1  0.532  0.181  0.405  1.0
  O  O12  1  0.873  0.724  0.404  1.0
  O  O13  1  0.151  0.273  0.620  1.0
  O  O14  1  0.469  0.847  0.620  1.0
[/CIF]
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