The crystal structure described by Nd2SrCu2O6 crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent O(1)Sr2Nd2Cu2 octahedra, corners with two equivalent O(4)SrNd4Cu octahedra, corners with four equivalent O(3)Sr4NdCu octahedra, corners with six equivalent O(2)Nd4Cu2 octahedra,  an edgeedge with one O(2)Nd4Cu2 octahedra, edges with two equivalent O(1)Sr2Nd2Cu2 octahedra, faces with two equivalent O(3)Sr4NdCu octahedra, and faces with four equivalent O(1)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-67°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cu(2) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(2)Nd4Cu2 octahedra, corners with two equivalent O(3)Sr4NdCu octahedra, corners with four equivalent O(4)SrNd4Cu octahedra, corners with six equivalent O(1)Sr2Nd2Cu2 octahedra,  an edgeedge with one O(1)Sr2Nd2Cu2 octahedra, edges with two equivalent O(2)Nd4Cu2 octahedra, faces with two equivalent O(4)SrNd4Cu octahedra, and faces with four equivalent O(2)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-67°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Nd(2), and one Cu(1) atom to form distorted OSr4NdCu octahedra that share corners with four equivalent O(2)Nd4Cu2 octahedra, corners with four equivalent O(3)Sr4NdCu octahedra, corners with eight equivalent O(1)Sr2Nd2Cu2 octahedra, edges with four equivalent O(3)Sr4NdCu octahedra, edges with four equivalent O(4)SrNd4Cu octahedra, and faces with four equivalent O(1)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. In the fourth O site, O(4) is bonded to one Sr(1), four equivalent Nd(2), and one Cu(2) atom to form distorted OSrNd4Cu octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(4)SrNd4Cu octahedra, corners with eight equivalent O(2)Nd4Cu2 octahedra, edges with four equivalent O(3)Sr4NdCu octahedra, edges with four equivalent O(4)SrNd4Cu octahedra, and faces with four equivalent O(2)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 15-54°. is represented by the CIF file [CIF]
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.243
_cell_length_b   10.243
_cell_length_c   10.243
_cell_angle_alpha   158.286
_cell_angle_beta   158.286
_cell_angle_gamma   30.898
_symmetry_Int_Tables_number   1
_cell_volume   147.010
_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  0.820  0.820  0.000  1.0
  Nd  Nd1  1  0.999  0.999  0.000  1.0
  Nd  Nd2  1  0.180  0.180  0.000  1.0
  Cu  Cu3  1  0.409  0.409  0.000  1.0
  Cu  Cu4  1  0.588  0.588  0.000  1.0
  O  O5  1  0.924  0.424  0.500  1.0
  O  O6  1  0.424  0.924  0.500  1.0
  O  O7  1  0.083  0.583  0.500  1.0
  O  O8  1  0.583  0.083  0.500  1.0
  O  O9  1  0.293  0.293  0.000  1.0
  O  O10  1  0.698  0.698  0.000  1.0
[/CIF]
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The crystal structure described by Nd2SrCu2O6 crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(4) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent O(1)Sr2Nd2Cu2 octahedra, corners with two equivalent O(4)SrNd4Cu octahedra, corners with four equivalent O(3)Sr4NdCu octahedra, corners with six equivalent O(2)Nd4Cu2 octahedra,  an edgeedge with one O(2)Nd4Cu2 octahedra, edges with two equivalent O(1)Sr2Nd2Cu2 octahedra, faces with two equivalent O(3)Sr4NdCu octahedra, and faces with four equivalent O(1)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-67°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cu(2) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(2)Nd4Cu2 octahedra, corners with two equivalent O(3)Sr4NdCu octahedra, corners with four equivalent O(4)SrNd4Cu octahedra, corners with six equivalent O(1)Sr2Nd2Cu2 octahedra,  an edgeedge with one O(1)Sr2Nd2Cu2 octahedra, edges with two equivalent O(2)Nd4Cu2 octahedra, faces with two equivalent O(4)SrNd4Cu octahedra, and faces with four equivalent O(2)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 3-67°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Nd(2), and one Cu(1) atom to form distorted OSr4NdCu octahedra that share corners with four equivalent O(2)Nd4Cu2 octahedra, corners with four equivalent O(3)Sr4NdCu octahedra, corners with eight equivalent O(1)Sr2Nd2Cu2 octahedra, edges with four equivalent O(3)Sr4NdCu octahedra, edges with four equivalent O(4)SrNd4Cu octahedra, and faces with four equivalent O(1)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. In the fourth O site, O(4) is bonded to one Sr(1), four equivalent Nd(2), and one Cu(2) atom to form distorted OSrNd4Cu octahedra that share corners with four equivalent O(1)Sr2Nd2Cu2 octahedra, corners with four equivalent O(4)SrNd4Cu octahedra, corners with eight equivalent O(2)Nd4Cu2 octahedra, edges with four equivalent O(3)Sr4NdCu octahedra, edges with four equivalent O(4)SrNd4Cu octahedra, and faces with four equivalent O(2)Nd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 15-54°. is represented by the CIF file [CIF]
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.243
_cell_length_b   10.243
_cell_length_c   10.243
_cell_angle_alpha   158.286
_cell_angle_beta   158.286
_cell_angle_gamma   30.898
_symmetry_Int_Tables_number   1
_cell_volume   147.010
_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  0.820  0.820  0.000  1.0
  Nd  Nd1  1  0.999  0.999  0.000  1.0
  Nd  Nd2  1  0.180  0.180  0.000  1.0
  Cu  Cu3  1  0.409  0.409  0.000  1.0
  Cu  Cu4  1  0.588  0.588  0.000  1.0
  O  O5  1  0.924  0.424  0.500  1.0
  O  O6  1  0.424  0.924  0.500  1.0
  O  O7  1  0.083  0.583  0.500  1.0
  O  O8  1  0.583  0.083  0.500  1.0
  O  O9  1  0.293  0.293  0.000  1.0
  O  O10  1  0.698  0.698  0.000  1.0
[/CIF]
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