The compound described by SrNbFeO6 crystallizes in the tetragonal I-4 space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve 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(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Sr(1), one Nb(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one Nb(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.611
_cell_length_b   5.611
_cell_length_c   5.611
_cell_angle_alpha   120.309
_cell_angle_beta   120.309
_cell_angle_gamma   89.466
_symmetry_Int_Tables_number   1
_cell_volume   124.328
_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  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.251  0.251  0.000  1.0
  O  O4  1  0.729  0.770  0.496  1.0
  O  O5  1  0.749  0.749  0.000  1.0
  O  O6  1  0.230  0.726  0.959  1.0
  O  O7  1  0.767  0.271  0.041  1.0
  O  O8  1  0.274  0.233  0.504  1.0
[/CIF]
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The compound described by SrNbFeO6 crystallizes in the tetragonal I-4 space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve 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(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Sr(1), one Nb(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one Nb(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.611
_cell_length_b   5.611
_cell_length_c   5.611
_cell_angle_alpha   120.309
_cell_angle_beta   120.309
_cell_angle_gamma   89.466
_symmetry_Int_Tables_number   1
_cell_volume   124.328
_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  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.251  0.251  0.000  1.0
  O  O4  1  0.729  0.770  0.496  1.0
  O  O5  1  0.749  0.749  0.000  1.0
  O  O6  1  0.230  0.726  0.959  1.0
  O  O7  1  0.767  0.271  0.041  1.0
  O  O8  1  0.274  0.233  0.504  1.0
[/CIF]
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