The material structure described by Nd2Fe17C3 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a distorted trigonal planar geometry to one Fe(4), three equivalent Fe(1), and three equivalent C(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent Fe(1)Nd2Fe10 cuboctahedra, corners with two equivalent C(1)Nd2Fe4 octahedra, faces with four equivalent Fe(1)Nd2Fe10 cuboctahedra, and faces with four equivalent C(1)Nd2Fe4 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 C(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 C(1) atom. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. C(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form CNd2Fe4 octahedra that share corners with two equivalent Fe(1)Nd2Fe10 cuboctahedra, corners with four equivalent C(1)Nd2Fe4 octahedra, and faces with four equivalent Fe(1)Nd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Fe17C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   6.541
_cell_length_c   6.541
_cell_angle_alpha   83.835
_cell_angle_beta   83.835
_cell_angle_gamma   83.835
_symmetry_Int_Tables_number   1
_cell_volume   275.345
_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
  Nd  Nd0  1  0.656  0.656  0.656  1.0
  Nd  Nd1  1  0.344  0.344  0.344  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  0.716  0.284  0.000  1.0
  Fe  Fe6  1  0.000  0.716  0.284  1.0
  Fe  Fe7  1  0.284  0.000  0.716  1.0
  Fe  Fe8  1  0.000  0.284  0.716  1.0
  Fe  Fe9  1  0.716  0.000  0.284  1.0
  Fe  Fe10  1  0.284  0.716  0.000  1.0
  Fe  Fe11  1  0.342  0.859  0.342  1.0
  Fe  Fe12  1  0.342  0.342  0.859  1.0
  Fe  Fe13  1  0.859  0.342  0.342  1.0
  Fe  Fe14  1  0.658  0.141  0.658  1.0
  Fe  Fe15  1  0.658  0.658  0.141  1.0
  Fe  Fe16  1  0.141  0.658  0.658  1.0
  Fe  Fe17  1  0.905  0.905  0.905  1.0
  Fe  Fe18  1  0.095  0.095  0.095  1.0
  C  C19  1  0.500  0.500  0.000  1.0
  C  C20  1  0.000  0.500  0.500  1.0
  C  C21  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Nd2Fe17C3 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a distorted trigonal planar geometry to one Fe(4), three equivalent Fe(1), and three equivalent C(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), two equivalent Fe(4), four equivalent Fe(2), and four equivalent Fe(3) atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent Fe(1)Nd2Fe10 cuboctahedra, corners with two equivalent C(1)Nd2Fe4 octahedra, faces with four equivalent Fe(1)Nd2Fe10 cuboctahedra, and faces with four equivalent C(1)Nd2Fe4 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 C(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 C(1) atom. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. C(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form CNd2Fe4 octahedra that share corners with two equivalent Fe(1)Nd2Fe10 cuboctahedra, corners with four equivalent C(1)Nd2Fe4 octahedra, and faces with four equivalent Fe(1)Nd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Fe17C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   6.541
_cell_length_c   6.541
_cell_angle_alpha   83.835
_cell_angle_beta   83.835
_cell_angle_gamma   83.835
_symmetry_Int_Tables_number   1
_cell_volume   275.345
_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
  Nd  Nd0  1  0.656  0.656  0.656  1.0
  Nd  Nd1  1  0.344  0.344  0.344  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  0.716  0.284  0.000  1.0
  Fe  Fe6  1  0.000  0.716  0.284  1.0
  Fe  Fe7  1  0.284  0.000  0.716  1.0
  Fe  Fe8  1  0.000  0.284  0.716  1.0
  Fe  Fe9  1  0.716  0.000  0.284  1.0
  Fe  Fe10  1  0.284  0.716  0.000  1.0
  Fe  Fe11  1  0.342  0.859  0.342  1.0
  Fe  Fe12  1  0.342  0.342  0.859  1.0
  Fe  Fe13  1  0.859  0.342  0.342  1.0
  Fe  Fe14  1  0.658  0.141  0.658  1.0
  Fe  Fe15  1  0.658  0.658  0.141  1.0
  Fe  Fe16  1  0.141  0.658  0.658  1.0
  Fe  Fe17  1  0.905  0.905  0.905  1.0
  Fe  Fe18  1  0.095  0.095  0.095  1.0
  C  C19  1  0.500  0.500  0.000  1.0
  C  C20  1  0.000  0.500  0.500  1.0
  C  C21  1  0.500  0.000  0.500  1.0
[/CIF]
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