The structure described by Fe3Nb3N crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(2) atoms to form FeNb6Fe6 cuboctahedra that share corners with six equivalent Fe(2)Nb6Fe6 cuboctahedra, edges with six equivalent N(1)Nb6 octahedra, faces with six equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)Nb6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Nb(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeNb6Fe6 cuboctahedra that share corners with three equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with six equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with four equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with nine equivalent Fe(2)Nb6Fe6 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 42°. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with six equivalent Fe(2)Nb6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. is represented by the CIF file [CIF]
data_Nb3Fe3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.988
_cell_length_b   7.988
_cell_length_c   7.988
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   360.413
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.801  0.801  0.199  1.0
  Nb  Nb1  1  0.199  0.199  0.801  1.0
  Nb  Nb2  1  0.801  0.199  0.801  1.0
  Nb  Nb3  1  0.199  0.801  0.199  1.0
  Nb  Nb4  1  0.199  0.801  0.801  1.0
  Nb  Nb5  1  0.801  0.199  0.199  1.0
  Nb  Nb6  1  0.449  0.449  0.051  1.0
  Nb  Nb7  1  0.051  0.051  0.449  1.0
  Nb  Nb8  1  0.449  0.051  0.449  1.0
  Nb  Nb9  1  0.051  0.449  0.051  1.0
  Nb  Nb10  1  0.051  0.449  0.449  1.0
  Nb  Nb11  1  0.449  0.051  0.051  1.0
  Fe  Fe12  1  0.125  0.625  0.625  1.0
  Fe  Fe13  1  0.625  0.125  0.625  1.0
  Fe  Fe14  1  0.625  0.625  0.125  1.0
  Fe  Fe15  1  0.625  0.625  0.625  1.0
  Fe  Fe16  1  0.726  0.425  0.425  1.0
  Fe  Fe17  1  0.425  0.726  0.425  1.0
  Fe  Fe18  1  0.425  0.425  0.726  1.0
  Fe  Fe19  1  0.425  0.425  0.425  1.0
  Fe  Fe20  1  0.524  0.825  0.825  1.0
  Fe  Fe21  1  0.825  0.524  0.825  1.0
  Fe  Fe22  1  0.825  0.825  0.524  1.0
  Fe  Fe23  1  0.825  0.825  0.825  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
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The structure described by Fe3Nb3N crystallizes in the cubic Fd-3m space group. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(2) atoms to form FeNb6Fe6 cuboctahedra that share corners with six equivalent Fe(2)Nb6Fe6 cuboctahedra, edges with six equivalent N(1)Nb6 octahedra, faces with six equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eight equivalent Fe(2)Nb6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Nb(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted FeNb6Fe6 cuboctahedra that share corners with three equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with six equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with four equivalent Fe(1)Nb6Fe6 cuboctahedra, faces with nine equivalent Fe(2)Nb6Fe6 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 42°. N(1) is bonded to six equivalent Nb(1) atoms to form NNb6 octahedra that share corners with six equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with six equivalent Fe(2)Nb6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. is represented by the CIF file [CIF]
data_Nb3Fe3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.988
_cell_length_b   7.988
_cell_length_c   7.988
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   360.413
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.801  0.801  0.199  1.0
  Nb  Nb1  1  0.199  0.199  0.801  1.0
  Nb  Nb2  1  0.801  0.199  0.801  1.0
  Nb  Nb3  1  0.199  0.801  0.199  1.0
  Nb  Nb4  1  0.199  0.801  0.801  1.0
  Nb  Nb5  1  0.801  0.199  0.199  1.0
  Nb  Nb6  1  0.449  0.449  0.051  1.0
  Nb  Nb7  1  0.051  0.051  0.449  1.0
  Nb  Nb8  1  0.449  0.051  0.449  1.0
  Nb  Nb9  1  0.051  0.449  0.051  1.0
  Nb  Nb10  1  0.051  0.449  0.449  1.0
  Nb  Nb11  1  0.449  0.051  0.051  1.0
  Fe  Fe12  1  0.125  0.625  0.625  1.0
  Fe  Fe13  1  0.625  0.125  0.625  1.0
  Fe  Fe14  1  0.625  0.625  0.125  1.0
  Fe  Fe15  1  0.625  0.625  0.625  1.0
  Fe  Fe16  1  0.726  0.425  0.425  1.0
  Fe  Fe17  1  0.425  0.726  0.425  1.0
  Fe  Fe18  1  0.425  0.425  0.726  1.0
  Fe  Fe19  1  0.425  0.425  0.425  1.0
  Fe  Fe20  1  0.524  0.825  0.825  1.0
  Fe  Fe21  1  0.825  0.524  0.825  1.0
  Fe  Fe22  1  0.825  0.825  0.524  1.0
  Fe  Fe23  1  0.825  0.825  0.825  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
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