The crystal structure described by SmFe12N crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a linear geometry to four equivalent Fe(1), eight equivalent Fe(2), and two equivalent N(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Sm(1), four equivalent Fe(2), four equivalent Fe(3), and five equivalent Fe(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Sm(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with two equivalent N(1)Sm2Fe4 octahedra, edges with four equivalent Fe(2)Sm2Fe10 cuboctahedra, faces with six equivalent Fe(2)Sm2Fe10 cuboctahedra, and faces with two equivalent N(1)Sm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Fe site, Fe(3) is bonded in a single-bond geometry to four equivalent Fe(1), four equivalent Fe(2), and one N(1) atom. N(1) is bonded to two equivalent Sm(1) and four equivalent Fe(3) atoms to form NSm2Fe4 octahedra that share corners with eight equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with two equivalent N(1)Sm2Fe4 octahedra, and faces with eight equivalent Fe(2)Sm2Fe10 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFe12N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.871
_cell_length_b   6.492
_cell_length_c   6.492
_cell_angle_alpha   81.909
_cell_angle_beta   67.966
_cell_angle_gamma   67.966
_symmetry_Int_Tables_number   1
_cell_volume   176.408
_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
  Sm  Sm0  1  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.139  0.361  0.361  1.0
  Fe  Fe2  1  0.861  0.639  0.639  1.0
  Fe  Fe3  1  0.500  0.639  0.361  1.0
  Fe  Fe4  1  0.500  0.361  0.639  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  Fe  Fe8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.226  0.774  0.774  1.0
  Fe  Fe10  1  0.774  0.226  0.226  1.0
  Fe  Fe11  1  0.000  0.226  0.774  1.0
  Fe  Fe12  1  0.000  0.774  0.226  1.0
  N  N13  1  0.000  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by SmFe12N crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a linear geometry to four equivalent Fe(1), eight equivalent Fe(2), and two equivalent N(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Sm(1), four equivalent Fe(2), four equivalent Fe(3), and five equivalent Fe(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Sm(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with two equivalent N(1)Sm2Fe4 octahedra, edges with four equivalent Fe(2)Sm2Fe10 cuboctahedra, faces with six equivalent Fe(2)Sm2Fe10 cuboctahedra, and faces with two equivalent N(1)Sm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Fe site, Fe(3) is bonded in a single-bond geometry to four equivalent Fe(1), four equivalent Fe(2), and one N(1) atom. N(1) is bonded to two equivalent Sm(1) and four equivalent Fe(3) atoms to form NSm2Fe4 octahedra that share corners with eight equivalent Fe(2)Sm2Fe10 cuboctahedra, corners with two equivalent N(1)Sm2Fe4 octahedra, and faces with eight equivalent Fe(2)Sm2Fe10 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmFe12N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.871
_cell_length_b   6.492
_cell_length_c   6.492
_cell_angle_alpha   81.909
_cell_angle_beta   67.966
_cell_angle_gamma   67.966
_symmetry_Int_Tables_number   1
_cell_volume   176.408
_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
  Sm  Sm0  1  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.139  0.361  0.361  1.0
  Fe  Fe2  1  0.861  0.639  0.639  1.0
  Fe  Fe3  1  0.500  0.639  0.361  1.0
  Fe  Fe4  1  0.500  0.361  0.639  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.000  1.0
  Fe  Fe8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.226  0.774  0.774  1.0
  Fe  Fe10  1  0.774  0.226  0.226  1.0
  Fe  Fe11  1  0.000  0.226  0.774  1.0
  Fe  Fe12  1  0.000  0.774  0.226  1.0
  N  N13  1  0.000  0.000  0.000  1.0
[/CIF]
.