The crystal structure described by Fe4N crystallizes in the trigonal R-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Fe(2) and nine equivalent Fe(1) atoms to form FeFe12 cuboctahedra that share corners with six equivalent Fe(1)Fe12 cuboctahedra, corners with six equivalent N(1)Fe6 octahedra, edges with twelve equivalent Fe(1)Fe12 cuboctahedra, faces with twelve equivalent Fe(1)Fe12 cuboctahedra, and  a faceface with one N(1)Fe6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Fe(1) and three equivalent N(1) atoms. N(1) is bonded to six equivalent Fe(2) atoms to form NFe6 octahedra that share corners with twelve equivalent Fe(1)Fe12 cuboctahedra, edges with six equivalent N(1)Fe6 octahedra, and faces with two equivalent Fe(1)Fe12 cuboctahedra. is represented by the CIF card [CIF]
data_Fe4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.587
_cell_length_b   8.587
_cell_length_c   8.587
_cell_angle_alpha   17.248
_cell_angle_beta   17.248
_cell_angle_gamma   17.248
_symmetry_Int_Tables_number   1
_cell_volume   48.580
_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
  Fe  Fe0  1  0.871  0.871  0.871  1.0
  Fe  Fe1  1  0.129  0.129  0.129  1.0
  Fe  Fe2  1  0.381  0.381  0.381  1.0
  Fe  Fe3  1  0.619  0.619  0.619  1.0
  N  N4  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Fe4N crystallizes in the trigonal R-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Fe(2) and nine equivalent Fe(1) atoms to form FeFe12 cuboctahedra that share corners with six equivalent Fe(1)Fe12 cuboctahedra, corners with six equivalent N(1)Fe6 octahedra, edges with twelve equivalent Fe(1)Fe12 cuboctahedra, faces with twelve equivalent Fe(1)Fe12 cuboctahedra, and  a faceface with one N(1)Fe6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Fe(1) and three equivalent N(1) atoms. N(1) is bonded to six equivalent Fe(2) atoms to form NFe6 octahedra that share corners with twelve equivalent Fe(1)Fe12 cuboctahedra, edges with six equivalent N(1)Fe6 octahedra, and faces with two equivalent Fe(1)Fe12 cuboctahedra. is represented by the CIF card [CIF]
data_Fe4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.587
_cell_length_b   8.587
_cell_length_c   8.587
_cell_angle_alpha   17.248
_cell_angle_beta   17.248
_cell_angle_gamma   17.248
_symmetry_Int_Tables_number   1
_cell_volume   48.580
_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
  Fe  Fe0  1  0.871  0.871  0.871  1.0
  Fe  Fe1  1  0.129  0.129  0.129  1.0
  Fe  Fe2  1  0.381  0.381  0.381  1.0
  Fe  Fe3  1  0.619  0.619  0.619  1.0
  N  N4  1  0.000  0.000  0.000  1.0
[/CIF]
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