The structure described by Fe3N is Upper Bainite-like structured and crystallizes in the trigonal P312 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a bent 120 degrees geometry to one N(3) and one N(4) atom. In the second Fe site, Fe(2) is bonded in a bent 120 degrees geometry to one N(1) and one N(4) atom. In the third Fe site, Fe(3) is bonded in a bent 120 degrees geometry to one N(1) and one N(5) atom. In the fourth Fe site, Fe(4) is bonded in a bent 120 degrees geometry to one N(2) and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Fe(2) and three equivalent Fe(3) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second N site, N(2) is bonded to six equivalent Fe(4) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third N site, N(3) is bonded to six equivalent Fe(1) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth N site, N(4) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth N site, N(5) is bonded to three equivalent Fe(3) and three equivalent Fe(4) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF card [CIF]
data_Fe3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.657
_cell_length_b   4.657
_cell_length_c   17.231
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.619
_cell_formula_units_Z   8
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  0.006  0.340  0.938  1.0
  Fe  Fe1  1  1.000  0.328  0.187  1.0
  Fe  Fe2  1  0.000  0.326  0.688  1.0
  Fe  Fe3  1  0.334  0.340  0.062  1.0
  Fe  Fe4  1  0.327  0.327  0.563  1.0
  Fe  Fe5  1  0.326  0.326  0.312  1.0
  Fe  Fe6  1  0.328  0.328  0.813  1.0
  Fe  Fe7  1  0.660  0.666  0.938  1.0
  Fe  Fe8  1  0.672  0.672  0.187  1.0
  Fe  Fe9  1  0.674  0.674  0.688  1.0
  Fe  Fe10  1  0.673  0.673  0.437  1.0
  Fe  Fe11  1  0.334  0.994  0.938  1.0
  Fe  Fe12  1  0.328  0.000  0.187  1.0
  Fe  Fe13  1  0.327  1.000  0.437  1.0
  Fe  Fe14  1  0.326  1.000  0.688  1.0
  Fe  Fe15  1  0.660  0.994  0.062  1.0
  Fe  Fe16  1  0.674  1.000  0.312  1.0
  Fe  Fe17  1  0.673  1.000  0.563  1.0
  Fe  Fe18  1  0.672  0.000  0.813  1.0
  Fe  Fe19  1  0.006  0.666  0.062  1.0
  Fe  Fe20  1  0.000  0.674  0.312  1.0
  Fe  Fe21  1  0.000  0.673  0.563  1.0
  Fe  Fe22  1  1.000  0.672  0.813  1.0
  Fe  Fe23  1  0.000  0.327  0.437  1.0
  N  N24  1  0.333  0.667  0.249  1.0
  N  N25  1  0.333  0.667  0.500  1.0
  N  N26  1  0.333  0.667  0.751  1.0
  N  N27  1  0.000  0.000  0.000  1.0
  N  N28  1  0.667  0.333  0.125  1.0
  N  N29  1  0.667  0.333  0.375  1.0
  N  N30  1  0.667  0.333  0.625  1.0
  N  N31  1  0.667  0.333  0.875  1.0
[/CIF]
.
The structure described by Fe3N is Upper Bainite-like structured and crystallizes in the trigonal P312 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a bent 120 degrees geometry to one N(3) and one N(4) atom. In the second Fe site, Fe(2) is bonded in a bent 120 degrees geometry to one N(1) and one N(4) atom. In the third Fe site, Fe(3) is bonded in a bent 120 degrees geometry to one N(1) and one N(5) atom. In the fourth Fe site, Fe(4) is bonded in a bent 120 degrees geometry to one N(2) and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Fe(2) and three equivalent Fe(3) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second N site, N(2) is bonded to six equivalent Fe(4) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third N site, N(3) is bonded to six equivalent Fe(1) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth N site, N(4) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth N site, N(5) is bonded to three equivalent Fe(3) and three equivalent Fe(4) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF card [CIF]
data_Fe3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.657
_cell_length_b   4.657
_cell_length_c   17.231
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.619
_cell_formula_units_Z   8
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  0.006  0.340  0.938  1.0
  Fe  Fe1  1  1.000  0.328  0.187  1.0
  Fe  Fe2  1  0.000  0.326  0.688  1.0
  Fe  Fe3  1  0.334  0.340  0.062  1.0
  Fe  Fe4  1  0.327  0.327  0.563  1.0
  Fe  Fe5  1  0.326  0.326  0.312  1.0
  Fe  Fe6  1  0.328  0.328  0.813  1.0
  Fe  Fe7  1  0.660  0.666  0.938  1.0
  Fe  Fe8  1  0.672  0.672  0.187  1.0
  Fe  Fe9  1  0.674  0.674  0.688  1.0
  Fe  Fe10  1  0.673  0.673  0.437  1.0
  Fe  Fe11  1  0.334  0.994  0.938  1.0
  Fe  Fe12  1  0.328  0.000  0.187  1.0
  Fe  Fe13  1  0.327  1.000  0.437  1.0
  Fe  Fe14  1  0.326  1.000  0.688  1.0
  Fe  Fe15  1  0.660  0.994  0.062  1.0
  Fe  Fe16  1  0.674  1.000  0.312  1.0
  Fe  Fe17  1  0.673  1.000  0.563  1.0
  Fe  Fe18  1  0.672  0.000  0.813  1.0
  Fe  Fe19  1  0.006  0.666  0.062  1.0
  Fe  Fe20  1  0.000  0.674  0.312  1.0
  Fe  Fe21  1  0.000  0.673  0.563  1.0
  Fe  Fe22  1  1.000  0.672  0.813  1.0
  Fe  Fe23  1  0.000  0.327  0.437  1.0
  N  N24  1  0.333  0.667  0.249  1.0
  N  N25  1  0.333  0.667  0.500  1.0
  N  N26  1  0.333  0.667  0.751  1.0
  N  N27  1  0.000  0.000  0.000  1.0
  N  N28  1  0.667  0.333  0.125  1.0
  N  N29  1  0.667  0.333  0.375  1.0
  N  N30  1  0.667  0.333  0.625  1.0
  N  N31  1  0.667  0.333  0.875  1.0
[/CIF]
.