The material structure described by Nd2Fe17N2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a distorted bent 120 degrees geometry to one Fe(3), one Fe(7), two equivalent Fe(1), two equivalent Fe(4), three equivalent Fe(5), and two equivalent N(1) atoms. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Fe(2), two equivalent Fe(4), two equivalent Fe(5), two equivalent Fe(6), and two equivalent Fe(7) atoms. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(5), two equivalent Fe(7), and one N(1) atom. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Fe(7), four equivalent Fe(2), and four equivalent Fe(6) atoms to form FeNd2Fe10 cuboctahedra that share corners with four equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with six equivalent Fe(5)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(5)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Nd3Fe9 cuboctahedra, faces with four equivalent Fe(4)Nd2Fe10 cuboctahedra, and faces with four equivalent N(1)Nd2Fe4 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(5), two equivalent Fe(6), and two equivalent Fe(7) atoms to form FeNd2Fe10 cuboctahedra that share corners with two equivalent Fe(3)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(5)Nd3Fe9 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, edges with two equivalent Fe(5)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(3)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(4)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(5)Nd3Fe9 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the fifth Fe site, Fe(5) is bonded to three equivalent Nd(1), one Fe(7), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(4), and two equivalent Fe(6) atoms to form FeNd3Fe9 cuboctahedra that share corners with two equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with three equivalent Fe(3)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(5)Nd3Fe9 cuboctahedra, corners with four equivalent N(1)Nd2Fe4 octahedra,  an edgeedge with one Fe(3)Nd2Fe10 cuboctahedra,  an edgeedge with one Fe(5)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(4)Nd2Fe10 cuboctahedra,  a faceface with one Fe(3)Nd2Fe10 cuboctahedra,  a faceface with one Fe(5)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(4)Nd2Fe10 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the sixth Fe site, Fe(6) is bonded in a single-bond geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(5), one Fe(7), and one N(1) atom. In the seventh Fe site, Fe(7) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(3), one Fe(5), one Fe(7), two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(6), and four equivalent Fe(2) atoms. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), and two equivalent Fe(6) atoms to form NNd2Fe4 octahedra that share corners with two equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(5)Nd3Fe9 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, faces with two equivalent Fe(3)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(4)Nd2Fe10 cuboctahedra, and faces with two equivalent Fe(5)Nd3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. is represented by the CIF file [CIF]
data_Nd2Fe17N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.512
_cell_length_b   6.512
_cell_length_c   6.544
_cell_angle_alpha   83.803
_cell_angle_beta   83.803
_cell_angle_gamma   83.757
_symmetry_Int_Tables_number   1
_cell_volume   272.977
_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  0.344  0.344  0.341  1.0
  Nd  Nd1  1  0.656  0.656  0.659  1.0
  Fe  Fe2  1  0.718  0.282  0.000  1.0
  Fe  Fe3  1  0.284  0.000  0.717  1.0
  Fe  Fe4  1  1.000  0.716  0.283  1.0
  Fe  Fe5  1  0.716  1.000  0.283  1.0
  Fe  Fe6  1  0.000  0.284  0.717  1.0
  Fe  Fe7  1  0.282  0.718  0.000  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.000  0.000  1.0
  Fe  Fe11  1  0.656  0.656  0.142  1.0
  Fe  Fe12  1  0.657  0.145  0.661  1.0
  Fe  Fe13  1  0.145  0.657  0.661  1.0
  Fe  Fe14  1  0.344  0.344  0.858  1.0
  Fe  Fe15  1  0.343  0.855  0.339  1.0
  Fe  Fe16  1  0.855  0.343  0.339  1.0
  Fe  Fe17  1  0.095  0.095  0.094  1.0
  Fe  Fe18  1  0.905  0.905  0.906  1.0
  N  N19  1  0.500  0.000  0.500  1.0
  N  N20  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Nd2Fe17N2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a distorted bent 120 degrees geometry to one Fe(3), one Fe(7), two equivalent Fe(1), two equivalent Fe(4), three equivalent Fe(5), and two equivalent N(1) atoms. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Fe(2), two equivalent Fe(4), two equivalent Fe(5), two equivalent Fe(6), and two equivalent Fe(7) atoms. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(5), two equivalent Fe(7), and one N(1) atom. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Fe(7), four equivalent Fe(2), and four equivalent Fe(6) atoms to form FeNd2Fe10 cuboctahedra that share corners with four equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with six equivalent Fe(5)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(5)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(5)Nd3Fe9 cuboctahedra, faces with four equivalent Fe(4)Nd2Fe10 cuboctahedra, and faces with four equivalent N(1)Nd2Fe4 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(5), two equivalent Fe(6), and two equivalent Fe(7) atoms to form FeNd2Fe10 cuboctahedra that share corners with two equivalent Fe(3)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with two equivalent Fe(5)Nd3Fe9 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, edges with two equivalent Fe(5)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(3)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(4)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(5)Nd3Fe9 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the fifth Fe site, Fe(5) is bonded to three equivalent Nd(1), one Fe(7), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(4), and two equivalent Fe(6) atoms to form FeNd3Fe9 cuboctahedra that share corners with two equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with three equivalent Fe(3)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(5)Nd3Fe9 cuboctahedra, corners with four equivalent N(1)Nd2Fe4 octahedra,  an edgeedge with one Fe(3)Nd2Fe10 cuboctahedra,  an edgeedge with one Fe(5)Nd3Fe9 cuboctahedra, edges with two equivalent Fe(4)Nd2Fe10 cuboctahedra,  a faceface with one Fe(3)Nd2Fe10 cuboctahedra,  a faceface with one Fe(5)Nd3Fe9 cuboctahedra, faces with two equivalent Fe(4)Nd2Fe10 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the sixth Fe site, Fe(6) is bonded in a single-bond geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(5), one Fe(7), and one N(1) atom. In the seventh Fe site, Fe(7) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(3), one Fe(5), one Fe(7), two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(6), and four equivalent Fe(2) atoms. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), and two equivalent Fe(6) atoms to form NNd2Fe4 octahedra that share corners with two equivalent Fe(4)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(5)Nd3Fe9 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, faces with two equivalent Fe(3)Nd2Fe10 cuboctahedra, faces with two equivalent Fe(4)Nd2Fe10 cuboctahedra, and faces with two equivalent Fe(5)Nd3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. is represented by the CIF file [CIF]
data_Nd2Fe17N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.512
_cell_length_b   6.512
_cell_length_c   6.544
_cell_angle_alpha   83.803
_cell_angle_beta   83.803
_cell_angle_gamma   83.757
_symmetry_Int_Tables_number   1
_cell_volume   272.977
_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  0.344  0.344  0.341  1.0
  Nd  Nd1  1  0.656  0.656  0.659  1.0
  Fe  Fe2  1  0.718  0.282  0.000  1.0
  Fe  Fe3  1  0.284  0.000  0.717  1.0
  Fe  Fe4  1  1.000  0.716  0.283  1.0
  Fe  Fe5  1  0.716  1.000  0.283  1.0
  Fe  Fe6  1  0.000  0.284  0.717  1.0
  Fe  Fe7  1  0.282  0.718  0.000  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.000  0.000  1.0
  Fe  Fe11  1  0.656  0.656  0.142  1.0
  Fe  Fe12  1  0.657  0.145  0.661  1.0
  Fe  Fe13  1  0.145  0.657  0.661  1.0
  Fe  Fe14  1  0.344  0.344  0.858  1.0
  Fe  Fe15  1  0.343  0.855  0.339  1.0
  Fe  Fe16  1  0.855  0.343  0.339  1.0
  Fe  Fe17  1  0.095  0.095  0.094  1.0
  Fe  Fe18  1  0.905  0.905  0.906  1.0
  N  N19  1  0.500  0.000  0.500  1.0
  N  N20  1  0.000  0.500  0.500  1.0
[/CIF]
.