The crystal structure described by Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded to one O(2), two equivalent O(3), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with five equivalent Fe(1)O6 octahedra. Nd(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and four equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and faces with five equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-15°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Nd(1), one Fe(1), and one Fe(2) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Nd(1), one Fe(1), and one Fe(2) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Nd(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Nd(FeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.540
_cell_length_b   5.540
_cell_length_c   13.491
_cell_angle_alpha   89.981
_cell_angle_beta   89.981
_cell_angle_gamma   60.452
_symmetry_Int_Tables_number   1
_cell_volume   360.162
_cell_formula_units_Z   2
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  0.331  0.336  0.417  1.0
  Sr  Sr1  1  0.664  0.669  0.083  1.0
  Sr  Sr2  1  0.336  0.331  0.917  1.0
  Sr  Sr3  1  0.669  0.664  0.583  1.0
  Nd  Nd4  1  1.000  0.000  0.750  1.0
  Nd  Nd5  1  0.000  1.000  0.250  1.0
  Fe  Fe6  1  0.334  0.333  0.666  1.0
  Fe  Fe7  1  0.666  0.667  0.334  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.333  0.334  0.166  1.0
  Fe  Fe11  1  0.667  0.666  0.834  1.0
  O  O12  1  0.119  0.206  0.089  1.0
  O  O13  1  0.442  0.558  0.750  1.0
  O  O14  1  0.794  0.881  0.411  1.0
  O  O15  1  0.206  0.119  0.589  1.0
  O  O16  1  0.558  0.442  0.250  1.0
  O  O17  1  0.881  0.794  0.911  1.0
  O  O18  1  0.014  0.534  0.256  1.0
  O  O19  1  0.345  0.848  0.921  1.0
  O  O20  1  0.693  0.173  0.594  1.0
  O  O21  1  0.466  0.986  0.244  1.0
  O  O22  1  0.827  0.307  0.906  1.0
  O  O23  1  0.152  0.655  0.579  1.0
  O  O24  1  0.848  0.345  0.421  1.0
  O  O25  1  0.173  0.693  0.094  1.0
  O  O26  1  0.534  0.014  0.756  1.0
  O  O27  1  0.307  0.827  0.406  1.0
  O  O28  1  0.655  0.152  0.079  1.0
  O  O29  1  0.986  0.466  0.744  1.0
[/CIF]
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The crystal structure described by Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded to one O(2), two equivalent O(3), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with five equivalent Fe(1)O6 octahedra. Nd(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and four equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and faces with five equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-19°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-15°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Nd(1), one Fe(1), and one Fe(2) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Nd(1), one Fe(1), and one Fe(2) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Sr(1), one Nd(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Nd(FeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.540
_cell_length_b   5.540
_cell_length_c   13.491
_cell_angle_alpha   89.981
_cell_angle_beta   89.981
_cell_angle_gamma   60.452
_symmetry_Int_Tables_number   1
_cell_volume   360.162
_cell_formula_units_Z   2
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  0.331  0.336  0.417  1.0
  Sr  Sr1  1  0.664  0.669  0.083  1.0
  Sr  Sr2  1  0.336  0.331  0.917  1.0
  Sr  Sr3  1  0.669  0.664  0.583  1.0
  Nd  Nd4  1  1.000  0.000  0.750  1.0
  Nd  Nd5  1  0.000  1.000  0.250  1.0
  Fe  Fe6  1  0.334  0.333  0.666  1.0
  Fe  Fe7  1  0.666  0.667  0.334  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.333  0.334  0.166  1.0
  Fe  Fe11  1  0.667  0.666  0.834  1.0
  O  O12  1  0.119  0.206  0.089  1.0
  O  O13  1  0.442  0.558  0.750  1.0
  O  O14  1  0.794  0.881  0.411  1.0
  O  O15  1  0.206  0.119  0.589  1.0
  O  O16  1  0.558  0.442  0.250  1.0
  O  O17  1  0.881  0.794  0.911  1.0
  O  O18  1  0.014  0.534  0.256  1.0
  O  O19  1  0.345  0.848  0.921  1.0
  O  O20  1  0.693  0.173  0.594  1.0
  O  O21  1  0.466  0.986  0.244  1.0
  O  O22  1  0.827  0.307  0.906  1.0
  O  O23  1  0.152  0.655  0.579  1.0
  O  O24  1  0.848  0.345  0.421  1.0
  O  O25  1  0.173  0.693  0.094  1.0
  O  O26  1  0.534  0.014  0.756  1.0
  O  O27  1  0.307  0.827  0.406  1.0
  O  O28  1  0.655  0.152  0.079  1.0
  O  O29  1  0.986  0.466  0.744  1.0
[/CIF]
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