The compound described by Sm2Fe17N3 crystallizes in the trigonal R-3m space group. Sm(1) is bonded in a trigonal planar geometry to one Fe(4), three equivalent Fe(1), and three equivalent N(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sm(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent Fe(1)Sm2Fe10 cuboctahedra, corners with two equivalent N(1)Sm2Fe4 octahedra, faces with four equivalent Fe(1)Sm2Fe10 cuboctahedra, and faces with four equivalent N(1)Sm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(4), and one N(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(4), two equivalent Fe(1), and one N(1) atom. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Sm(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. N(1) is bonded to two equivalent Sm(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form NSm2Fe4 octahedra that share corners with two equivalent Fe(1)Sm2Fe10 cuboctahedra, corners with four equivalent N(1)Sm2Fe4 octahedra, and faces with four equivalent Fe(1)Sm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2Fe17N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   83.290
_cell_angle_beta   83.290
_cell_angle_gamma   83.290
_symmetry_Int_Tables_number   1
_cell_volume   273.223
_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  0.658  0.658  0.658  1.0
  Sm  Sm1  1  0.342  0.342  0.342  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.718  0.282  0.000  1.0
  Fe  Fe6  1  0.000  0.718  0.282  1.0
  Fe  Fe7  1  0.282  0.000  0.718  1.0
  Fe  Fe8  1  0.000  0.282  0.718  1.0
  Fe  Fe9  1  0.718  0.000  0.282  1.0
  Fe  Fe10  1  0.282  0.718  0.000  1.0
  Fe  Fe11  1  0.342  0.342  0.857  1.0
  Fe  Fe12  1  0.857  0.342  0.342  1.0
  Fe  Fe13  1  0.342  0.857  0.342  1.0
  Fe  Fe14  1  0.658  0.658  0.143  1.0
  Fe  Fe15  1  0.143  0.658  0.658  1.0
  Fe  Fe16  1  0.658  0.143  0.658  1.0
  Fe  Fe17  1  0.906  0.906  0.906  1.0
  Fe  Fe18  1  0.094  0.094  0.094  1.0
  N  N19  1  0.500  0.500  0.000  1.0
  N  N20  1  0.000  0.500  0.500  1.0
  N  N21  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by Sm2Fe17N3 crystallizes in the trigonal R-3m space group. Sm(1) is bonded in a trigonal planar geometry to one Fe(4), three equivalent Fe(1), and three equivalent N(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Sm(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent Fe(1)Sm2Fe10 cuboctahedra, corners with two equivalent N(1)Sm2Fe4 octahedra, faces with four equivalent Fe(1)Sm2Fe10 cuboctahedra, and faces with four equivalent N(1)Sm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Fe(1), two equivalent Fe(4), and one N(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(4), two equivalent Fe(1), and one N(1) atom. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Sm(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. N(1) is bonded to two equivalent Sm(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form NSm2Fe4 octahedra that share corners with two equivalent Fe(1)Sm2Fe10 cuboctahedra, corners with four equivalent N(1)Sm2Fe4 octahedra, and faces with four equivalent Fe(1)Sm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2Fe17N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   83.290
_cell_angle_beta   83.290
_cell_angle_gamma   83.290
_symmetry_Int_Tables_number   1
_cell_volume   273.223
_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  0.658  0.658  0.658  1.0
  Sm  Sm1  1  0.342  0.342  0.342  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.718  0.282  0.000  1.0
  Fe  Fe6  1  0.000  0.718  0.282  1.0
  Fe  Fe7  1  0.282  0.000  0.718  1.0
  Fe  Fe8  1  0.000  0.282  0.718  1.0
  Fe  Fe9  1  0.718  0.000  0.282  1.0
  Fe  Fe10  1  0.282  0.718  0.000  1.0
  Fe  Fe11  1  0.342  0.342  0.857  1.0
  Fe  Fe12  1  0.857  0.342  0.342  1.0
  Fe  Fe13  1  0.342  0.857  0.342  1.0
  Fe  Fe14  1  0.658  0.658  0.143  1.0
  Fe  Fe15  1  0.143  0.658  0.658  1.0
  Fe  Fe16  1  0.658  0.143  0.658  1.0
  Fe  Fe17  1  0.906  0.906  0.906  1.0
  Fe  Fe18  1  0.094  0.094  0.094  1.0
  N  N19  1  0.500  0.500  0.000  1.0
  N  N20  1  0.000  0.500  0.500  1.0
  N  N21  1  0.500  0.000  0.500  1.0
[/CIF]
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