The material structure described by Nd2SrFe2O7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) 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 Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the second Nd site, Nd(2) 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 Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(2) atoms to form distorted OSr2Nd2Fe2 octahedra that share corners with two equivalent O(2)Sr2Nd2Fe2 octahedra, corners with two equivalent O(3)SrNd4Fe octahedra, corners with four equivalent O(5)Nd4Fe2 octahedra, corners with four equivalent O(4)Sr4NdFe octahedra, edges with two equivalent O(2)Sr2Nd2Fe2 octahedra, faces with two equivalent O(5)Nd4Fe2 octahedra, faces with two equivalent O(4)Sr4NdFe octahedra, and faces with four equivalent O(2)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the third O site, O(3) is bonded to one Sr(1), four equivalent Nd(2), and one Fe(1) atom to form distorted OSrNd4Fe octahedra that share  a cornercorner with one O(5)Nd4Fe2 octahedra, corners with four equivalent O(2)Sr2Nd2Fe2 octahedra, corners with four equivalent O(3)SrNd4Fe octahedra, edges with four equivalent O(4)Sr4NdFe octahedra, and edges with four equivalent O(3)SrNd4Fe octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Nd(2), and one Fe(2) atom to form distorted OSr4NdFe octahedra that share  a cornercorner with one O(5)Nd4Fe2 octahedra, corners with four equivalent O(4)Sr4NdFe octahedra, corners with eight equivalent O(2)Sr2Nd2Fe2 octahedra, edges with four equivalent O(4)Sr4NdFe octahedra, edges with four equivalent O(3)SrNd4Fe octahedra, and faces with four equivalent O(2)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded to four equivalent Nd(1), one Fe(1), and one Fe(2) atom to form distorted ONd4Fe2 octahedra that share  a cornercorner with one O(4)Sr4NdFe octahedra,  a cornercorner with one O(3)SrNd4Fe octahedra, corners with four equivalent O(5)Nd4Fe2 octahedra, corners with eight equivalent O(2)Sr2Nd2Fe2 octahedra, edges with four equivalent O(5)Nd4Fe2 octahedra, and faces with four equivalent O(2)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF card [CIF]
data_SrNd2Fe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.569
_cell_length_b   10.569
_cell_length_c   10.569
_cell_angle_alpha   158.584
_cell_angle_beta   158.584
_cell_angle_gamma   30.469
_symmetry_Int_Tables_number   1
_cell_volume   157.328
_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  0.685  0.685  0.000  1.0
  Nd  Nd1  1  0.508  0.508  0.000  1.0
  Nd  Nd2  1  0.320  0.320  0.000  1.0
  Fe  Fe3  1  0.903  0.903  0.000  1.0
  Fe  Fe4  1  0.101  0.101  0.000  1.0
  O  O5  1  0.899  0.399  0.500  1.0
  O  O6  1  0.399  0.899  0.500  1.0
  O  O7  1  0.091  0.591  0.500  1.0
  O  O8  1  0.591  0.091  0.500  1.0
  O  O9  1  0.801  0.801  0.000  1.0
  O  O10  1  0.203  0.203  0.000  1.0
  O  O11  1  0.999  0.999  0.000  1.0
[/CIF]
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The material structure described by Nd2SrFe2O7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) 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 Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the second Nd site, Nd(2) 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 Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(2) atoms to form distorted OSr2Nd2Fe2 octahedra that share corners with two equivalent O(2)Sr2Nd2Fe2 octahedra, corners with two equivalent O(3)SrNd4Fe octahedra, corners with four equivalent O(5)Nd4Fe2 octahedra, corners with four equivalent O(4)Sr4NdFe octahedra, edges with two equivalent O(2)Sr2Nd2Fe2 octahedra, faces with two equivalent O(5)Nd4Fe2 octahedra, faces with two equivalent O(4)Sr4NdFe octahedra, and faces with four equivalent O(2)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the third O site, O(3) is bonded to one Sr(1), four equivalent Nd(2), and one Fe(1) atom to form distorted OSrNd4Fe octahedra that share  a cornercorner with one O(5)Nd4Fe2 octahedra, corners with four equivalent O(2)Sr2Nd2Fe2 octahedra, corners with four equivalent O(3)SrNd4Fe octahedra, edges with four equivalent O(4)Sr4NdFe octahedra, and edges with four equivalent O(3)SrNd4Fe octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Nd(2), and one Fe(2) atom to form distorted OSr4NdFe octahedra that share  a cornercorner with one O(5)Nd4Fe2 octahedra, corners with four equivalent O(4)Sr4NdFe octahedra, corners with eight equivalent O(2)Sr2Nd2Fe2 octahedra, edges with four equivalent O(4)Sr4NdFe octahedra, edges with four equivalent O(3)SrNd4Fe octahedra, and faces with four equivalent O(2)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded to four equivalent Nd(1), one Fe(1), and one Fe(2) atom to form distorted ONd4Fe2 octahedra that share  a cornercorner with one O(4)Sr4NdFe octahedra,  a cornercorner with one O(3)SrNd4Fe octahedra, corners with four equivalent O(5)Nd4Fe2 octahedra, corners with eight equivalent O(2)Sr2Nd2Fe2 octahedra, edges with four equivalent O(5)Nd4Fe2 octahedra, and faces with four equivalent O(2)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF card [CIF]
data_SrNd2Fe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.569
_cell_length_b   10.569
_cell_length_c   10.569
_cell_angle_alpha   158.584
_cell_angle_beta   158.584
_cell_angle_gamma   30.469
_symmetry_Int_Tables_number   1
_cell_volume   157.328
_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  0.685  0.685  0.000  1.0
  Nd  Nd1  1  0.508  0.508  0.000  1.0
  Nd  Nd2  1  0.320  0.320  0.000  1.0
  Fe  Fe3  1  0.903  0.903  0.000  1.0
  Fe  Fe4  1  0.101  0.101  0.000  1.0
  O  O5  1  0.899  0.399  0.500  1.0
  O  O6  1  0.399  0.899  0.500  1.0
  O  O7  1  0.091  0.591  0.500  1.0
  O  O8  1  0.591  0.091  0.500  1.0
  O  O9  1  0.801  0.801  0.000  1.0
  O  O10  1  0.203  0.203  0.000  1.0
  O  O11  1  0.999  0.999  0.000  1.0
[/CIF]
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