The material described by Fe3SbN crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. Sb(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form distorted SbFe12 cuboctahedra that share corners with twelve equivalent Sb(1)Fe12 cuboctahedra, faces with six equivalent Sb(1)Fe12 cuboctahedra, and faces with eight equivalent N(1)Fe6 octahedra. N(1) is bonded to two equivalent Fe(2) and four equivalent Fe(1) atoms to form NFe6 octahedra that share corners with six equivalent N(1)Fe6 octahedra and faces with eight equivalent Sb(1)Fe12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-15°. is represented by the CIF card [CIF]
data_Fe3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.461
_cell_length_c   5.461
_cell_angle_alpha   60.915
_cell_angle_beta   60.040
_cell_angle_gamma   60.040
_symmetry_Int_Tables_number   1
_cell_volume   115.842
_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
  Fe  Fe0  1  0.274  0.226  0.726  1.0
  Fe  Fe1  1  0.226  0.774  0.274  1.0
  Fe  Fe2  1  0.726  0.774  0.274  1.0
  Fe  Fe3  1  0.774  0.226  0.726  1.0
  Fe  Fe4  1  0.250  0.296  0.204  1.0
  Fe  Fe5  1  0.750  0.704  0.796  1.0
  Sb  Sb6  1  0.750  0.252  0.248  1.0
  Sb  Sb7  1  0.250  0.748  0.752  1.0
  N  N8  1  0.500  0.000  0.000  1.0
  N  N9  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Fe3SbN crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. Sb(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form distorted SbFe12 cuboctahedra that share corners with twelve equivalent Sb(1)Fe12 cuboctahedra, faces with six equivalent Sb(1)Fe12 cuboctahedra, and faces with eight equivalent N(1)Fe6 octahedra. N(1) is bonded to two equivalent Fe(2) and four equivalent Fe(1) atoms to form NFe6 octahedra that share corners with six equivalent N(1)Fe6 octahedra and faces with eight equivalent Sb(1)Fe12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-15°. is represented by the CIF card [CIF]
data_Fe3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.461
_cell_length_c   5.461
_cell_angle_alpha   60.915
_cell_angle_beta   60.040
_cell_angle_gamma   60.040
_symmetry_Int_Tables_number   1
_cell_volume   115.842
_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
  Fe  Fe0  1  0.274  0.226  0.726  1.0
  Fe  Fe1  1  0.226  0.774  0.274  1.0
  Fe  Fe2  1  0.726  0.774  0.274  1.0
  Fe  Fe3  1  0.774  0.226  0.726  1.0
  Fe  Fe4  1  0.250  0.296  0.204  1.0
  Fe  Fe5  1  0.750  0.704  0.796  1.0
  Sb  Sb6  1  0.750  0.252  0.248  1.0
  Sb  Sb7  1  0.250  0.748  0.752  1.0
  N  N8  1  0.500  0.000  0.000  1.0
  N  N9  1  0.000  0.500  0.500  1.0
[/CIF]
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