The crystal structure described by Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a linear geometry to two equivalent Mo(1), two equivalent Fe(9), four equivalent Fe(5), four equivalent Fe(6), and two equivalent N(1) atoms. In the second Nd site, Nd(2) is bonded in a 20-coordinate geometry to two equivalent Mo(2), two equivalent Fe(8), four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(5), and four equivalent Fe(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 14-coordinate geometry to one Nd(1), one Mo(2), one Fe(1), one Fe(2), two equivalent Fe(4), two equivalent Fe(5), two equivalent Fe(6), two equivalent Fe(8), and two equivalent Fe(9) atoms. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to one Nd(2), one Mo(1), one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), two equivalent Fe(8), and two equivalent Fe(9) atoms. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Mo(1), one Mo(2), two equivalent Fe(5), two equivalent Fe(6), two equivalent Fe(9), and one N(1) atom. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Nd(2), one Mo(1), one Mo(2), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), and two equivalent Fe(8) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Nd(2), two equivalent Mo(2), one Fe(8), one Fe(9), two equivalent Fe(2), two equivalent Fe(5), and two equivalent Fe(7) atoms. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to two equivalent Mo(1), one Fe(8), one Fe(9), two equivalent Fe(5), two equivalent Fe(6), and one N(1) atom. In the fifth Fe site, Fe(5) is bonded to one Nd(1), one Nd(2), one Mo(1), one Mo(2), one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(8), one Fe(9), and two equivalent Fe(5) atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent Fe(7)Nd2Fe8Mo2 cuboctahedra, corners with six equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra,  a cornercorner with one N(1)Nd2Fe4 octahedra, edges with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, edges with two equivalent Fe(7)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(7)Nd2Fe8Mo2 cuboctahedra, and  a faceface with one N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth Fe site, Fe(6) is bonded to two equivalent Nd(1), two equivalent Mo(1), two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(6), and two equivalent Fe(9) atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, corners with six equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, edges with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, faces with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. In the seventh Fe site, Fe(7) is bonded to two equivalent Nd(2), two equivalent Mo(2), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(7), and two equivalent Fe(8) atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Mo2 cuboctahedra. In the eighth Fe site, Fe(8) is bonded in a 14-coordinate geometry to one Nd(2), two equivalent Mo(1), two equivalent Mo(2), one Fe(3), one Fe(4), one Fe(9), two equivalent Fe(2), two equivalent Fe(5), and two equivalent Fe(7) atoms. In the ninth Fe site, Fe(9) is bonded in a 14-coordinate geometry to one Nd(1), two equivalent Mo(1), two equivalent Mo(2), one Fe(3), one Fe(4), one Fe(8), two equivalent Fe(1), two equivalent Fe(5), and two equivalent Fe(6) atoms. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(4) atoms to form NNd2Fe4 octahedra that share corners with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, corners with four equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, faces with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, and faces with four equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Nd2Fe20Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.800
_cell_length_b   6.561
_cell_length_c   12.234
_cell_angle_alpha   90.016
_cell_angle_beta   90.000
_cell_angle_gamma   111.457
_symmetry_Int_Tables_number   1
_cell_volume   358.610
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.390  0.779  0.111  1.0
  Fe  Fe3  1  0.888  0.775  0.611  1.0
  Fe  Fe4  1  0.112  0.225  0.389  1.0
  Fe  Fe5  1  0.610  0.221  0.889  1.0
  Fe  Fe6  1  0.885  0.769  0.385  1.0
  Fe  Fe7  1  0.389  0.778  0.888  1.0
  Fe  Fe8  1  0.611  0.222  0.112  1.0
  Fe  Fe9  1  0.115  0.231  0.615  1.0
  Fe  Fe10  1  0.249  1.000  0.253  1.0
  Fe  Fe11  1  0.751  0.000  0.747  1.0
  Fe  Fe12  1  0.751  1.000  0.253  1.0
  Fe  Fe13  1  0.249  0.000  0.747  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.500  0.500  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.500  1.0
  Fe  Fe18  1  0.680  0.361  0.320  1.0
  Fe  Fe19  1  0.180  0.361  0.820  1.0
  Fe  Fe20  1  0.820  0.639  0.180  1.0
  Fe  Fe21  1  0.320  0.639  0.680  1.0
  Mo  Mo22  1  0.179  0.359  0.180  1.0
  Mo  Mo23  1  0.680  0.360  0.680  1.0
  Mo  Mo24  1  0.320  0.640  0.320  1.0
  Mo  Mo25  1  0.821  0.641  0.820  1.0
  N  N26  1  0.500  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a linear geometry to two equivalent Mo(1), two equivalent Fe(9), four equivalent Fe(5), four equivalent Fe(6), and two equivalent N(1) atoms. In the second Nd site, Nd(2) is bonded in a 20-coordinate geometry to two equivalent Mo(2), two equivalent Fe(8), four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(5), and four equivalent Fe(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 14-coordinate geometry to one Nd(1), one Mo(2), one Fe(1), one Fe(2), two equivalent Fe(4), two equivalent Fe(5), two equivalent Fe(6), two equivalent Fe(8), and two equivalent Fe(9) atoms. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to one Nd(2), one Mo(1), one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), two equivalent Fe(8), and two equivalent Fe(9) atoms. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Mo(1), one Mo(2), two equivalent Fe(5), two equivalent Fe(6), two equivalent Fe(9), and one N(1) atom. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Nd(2), one Mo(1), one Mo(2), two equivalent Fe(3), two equivalent Fe(5), two equivalent Fe(7), and two equivalent Fe(8) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Nd(2), two equivalent Mo(2), one Fe(8), one Fe(9), two equivalent Fe(2), two equivalent Fe(5), and two equivalent Fe(7) atoms. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to two equivalent Mo(1), one Fe(8), one Fe(9), two equivalent Fe(5), two equivalent Fe(6), and one N(1) atom. In the fifth Fe site, Fe(5) is bonded to one Nd(1), one Nd(2), one Mo(1), one Mo(2), one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(8), one Fe(9), and two equivalent Fe(5) atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent Fe(7)Nd2Fe8Mo2 cuboctahedra, corners with six equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra,  a cornercorner with one N(1)Nd2Fe4 octahedra, edges with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, edges with two equivalent Fe(7)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(7)Nd2Fe8Mo2 cuboctahedra, and  a faceface with one N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth Fe site, Fe(6) is bonded to two equivalent Nd(1), two equivalent Mo(1), two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(6), and two equivalent Fe(9) atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, corners with six equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, edges with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, faces with two equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, faces with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. In the seventh Fe site, Fe(7) is bonded to two equivalent Nd(2), two equivalent Mo(2), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(7), and two equivalent Fe(8) atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Mo2 cuboctahedra. In the eighth Fe site, Fe(8) is bonded in a 14-coordinate geometry to one Nd(2), two equivalent Mo(1), two equivalent Mo(2), one Fe(3), one Fe(4), one Fe(9), two equivalent Fe(2), two equivalent Fe(5), and two equivalent Fe(7) atoms. In the ninth Fe site, Fe(9) is bonded in a 14-coordinate geometry to one Nd(1), two equivalent Mo(1), two equivalent Mo(2), one Fe(3), one Fe(4), one Fe(8), two equivalent Fe(1), two equivalent Fe(5), and two equivalent Fe(6) atoms. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(4) atoms to form NNd2Fe4 octahedra that share corners with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, corners with four equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, faces with four equivalent Fe(5)Nd2Fe8Mo2 cuboctahedra, and faces with four equivalent Fe(6)Nd2Fe8Mo2 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Nd2Fe20Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.800
_cell_length_b   6.561
_cell_length_c   12.234
_cell_angle_alpha   90.016
_cell_angle_beta   90.000
_cell_angle_gamma   111.457
_symmetry_Int_Tables_number   1
_cell_volume   358.610
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.390  0.779  0.111  1.0
  Fe  Fe3  1  0.888  0.775  0.611  1.0
  Fe  Fe4  1  0.112  0.225  0.389  1.0
  Fe  Fe5  1  0.610  0.221  0.889  1.0
  Fe  Fe6  1  0.885  0.769  0.385  1.0
  Fe  Fe7  1  0.389  0.778  0.888  1.0
  Fe  Fe8  1  0.611  0.222  0.112  1.0
  Fe  Fe9  1  0.115  0.231  0.615  1.0
  Fe  Fe10  1  0.249  1.000  0.253  1.0
  Fe  Fe11  1  0.751  0.000  0.747  1.0
  Fe  Fe12  1  0.751  1.000  0.253  1.0
  Fe  Fe13  1  0.249  0.000  0.747  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.500  0.500  1.0
  Fe  Fe16  1  0.500  0.500  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.500  1.0
  Fe  Fe18  1  0.680  0.361  0.320  1.0
  Fe  Fe19  1  0.180  0.361  0.820  1.0
  Fe  Fe20  1  0.820  0.639  0.180  1.0
  Fe  Fe21  1  0.320  0.639  0.680  1.0
  Mo  Mo22  1  0.179  0.359  0.180  1.0
  Mo  Mo23  1  0.680  0.360  0.680  1.0
  Mo  Mo24  1  0.320  0.640  0.320  1.0
  Mo  Mo25  1  0.821  0.641  0.820  1.0
  N  N26  1  0.500  0.000  0.000  1.0
[/CIF]
.