The material structure described by MgNd2CuO4 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent O(1) atoms to form corner-sharing MgO4 tetrahedra. Nd(1) is bonded in a distorted water-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Cu(1) is bonded to four equivalent O(2) atoms to form corner-sharing CuO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Mg(1) and four equivalent Nd(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Cu(1) atoms to form corner-sharing ONd2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_Nd2MgCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.403
_cell_length_b   3.403
_cell_length_c   10.685
_cell_angle_alpha   99.164
_cell_angle_beta   99.164
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.581
_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  0.619  0.619  0.239  1.0
  Nd  Nd1  1  0.381  0.381  0.761  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.809  0.809  0.617  1.0
  O  O5  1  0.191  0.191  0.383  1.0
  O  O6  1  0.948  0.448  0.896  1.0
  O  O7  1  0.552  0.052  0.104  1.0
[/CIF]
.
The material structure described by MgNd2CuO4 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent O(1) atoms to form corner-sharing MgO4 tetrahedra. Nd(1) is bonded in a distorted water-like geometry to two equivalent O(2) and four equivalent O(1) atoms. Cu(1) is bonded to four equivalent O(2) atoms to form corner-sharing CuO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Mg(1) and four equivalent Nd(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Cu(1) atoms to form corner-sharing ONd2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_Nd2MgCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.403
_cell_length_b   3.403
_cell_length_c   10.685
_cell_angle_alpha   99.164
_cell_angle_beta   99.164
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.581
_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  0.619  0.619  0.239  1.0
  Nd  Nd1  1  0.381  0.381  0.761  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.809  0.809  0.617  1.0
  O  O5  1  0.191  0.191  0.383  1.0
  O  O6  1  0.948  0.448  0.896  1.0
  O  O7  1  0.552  0.052  0.104  1.0
[/CIF]
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