The material structure described by Sr2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Nb(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Sr2NbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   5.697
_cell_length_c   5.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.315
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.500  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.746  0.746  1.0
  O  O7  1  0.000  0.254  0.254  1.0
  O  O8  1  0.000  0.254  0.746  1.0
  O  O9  1  0.000  0.746  0.254  1.0
[/CIF]
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The material structure described by Sr2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Nb(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Sr2NbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   5.697
_cell_length_c   5.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   131.315
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.500  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.746  0.746  1.0
  O  O7  1  0.000  0.254  0.254  1.0
  O  O8  1  0.000  0.254  0.746  1.0
  O  O9  1  0.000  0.746  0.254  1.0
[/CIF]
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