The material described by Nd2SrCu2O6 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of edge, face, and corner-sharing OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.191
_cell_length_b   10.191
_cell_length_c   10.191
_cell_angle_alpha   158.261
_cell_angle_beta   158.261
_cell_angle_gamma   30.933
_symmetry_Int_Tables_number   1
_cell_volume   145.072
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.823  0.823  0.000  1.0
  Nd  Nd2  1  0.177  0.177  0.000  1.0
  Cu  Cu3  1  0.411  0.411  0.000  1.0
  Cu  Cu4  1  0.589  0.589  0.000  1.0
  O  O5  1  0.294  0.294  0.000  1.0
  O  O6  1  0.706  0.706  0.000  1.0
  O  O7  1  0.909  0.409  0.500  1.0
  O  O8  1  0.409  0.909  0.500  1.0
  O  O9  1  0.091  0.591  0.500  1.0
  O  O10  1  0.591  0.091  0.500  1.0
[/CIF]
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The material described by Nd2SrCu2O6 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of edge, face, and corner-sharing OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.191
_cell_length_b   10.191
_cell_length_c   10.191
_cell_angle_alpha   158.261
_cell_angle_beta   158.261
_cell_angle_gamma   30.933
_symmetry_Int_Tables_number   1
_cell_volume   145.072
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.823  0.823  0.000  1.0
  Nd  Nd2  1  0.177  0.177  0.000  1.0
  Cu  Cu3  1  0.411  0.411  0.000  1.0
  Cu  Cu4  1  0.589  0.589  0.000  1.0
  O  O5  1  0.294  0.294  0.000  1.0
  O  O6  1  0.706  0.706  0.000  1.0
  O  O7  1  0.909  0.409  0.500  1.0
  O  O8  1  0.409  0.909  0.500  1.0
  O  O9  1  0.091  0.591  0.500  1.0
  O  O10  1  0.591  0.091  0.500  1.0
[/CIF]
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