The structure described by NdFe10Mo2N crystallizes in the orthorhombic Immm space group. Nd(1) is bonded in a linear geometry to two equivalent Mo(1), two equivalent Fe(4), eight equivalent Fe(3), and two equivalent N(1) atoms. Mo(1) is bonded in a 14-coordinate geometry to one Nd(1), one Mo(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Mo(1), two equivalent Fe(4), four equivalent Fe(3), and one N(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Mo(1), two equivalent Fe(4), four equivalent Fe(3), and one N(1) atom. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Mo(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, edges with four equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, faces with six equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Mo(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form NNd2Fe4 octahedra that share corners with eight equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, and faces with eight equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdFe10Mo2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   6.591
_cell_length_c   6.591
_cell_angle_alpha   98.014
_cell_angle_beta   111.600
_cell_angle_gamma   68.400
_symmetry_Int_Tables_number   1
_cell_volume   182.265
_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
  Fe  Fe1  1  0.721  0.779  0.221  1.0
  Fe  Fe2  1  0.279  0.221  0.779  1.0
  Fe  Fe3  1  0.500  0.777  0.777  1.0
  Fe  Fe4  1  0.500  0.223  0.223  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  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.639  0.361  0.639  1.0
  Fe  Fe10  1  0.361  0.639  0.361  1.0
  Mo  Mo11  1  0.000  0.360  0.360  1.0
  Mo  Mo12  1  0.000  0.640  0.640  1.0
  N  N13  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by NdFe10Mo2N crystallizes in the orthorhombic Immm space group. Nd(1) is bonded in a linear geometry to two equivalent Mo(1), two equivalent Fe(4), eight equivalent Fe(3), and two equivalent N(1) atoms. Mo(1) is bonded in a 14-coordinate geometry to one Nd(1), one Mo(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Mo(1), two equivalent Fe(4), four equivalent Fe(3), and one N(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Mo(1), two equivalent Fe(4), four equivalent Fe(3), and one N(1) atom. In the third Fe site, Fe(3) is bonded to two equivalent Nd(1), two equivalent Mo(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, edges with four equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, faces with six equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, and faces with two equivalent N(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth Fe site, Fe(4) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Mo(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and four equivalent Fe(3) atoms. N(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form NNd2Fe4 octahedra that share corners with eight equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra, corners with two equivalent N(1)Nd2Fe4 octahedra, and faces with eight equivalent Fe(3)Nd2Fe8Mo2 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdFe10Mo2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.853
_cell_length_b   6.591
_cell_length_c   6.591
_cell_angle_alpha   98.014
_cell_angle_beta   111.600
_cell_angle_gamma   68.400
_symmetry_Int_Tables_number   1
_cell_volume   182.265
_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
  Fe  Fe1  1  0.721  0.779  0.221  1.0
  Fe  Fe2  1  0.279  0.221  0.779  1.0
  Fe  Fe3  1  0.500  0.777  0.777  1.0
  Fe  Fe4  1  0.500  0.223  0.223  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  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.639  0.361  0.639  1.0
  Fe  Fe10  1  0.361  0.639  0.361  1.0
  Mo  Mo11  1  0.000  0.360  0.360  1.0
  Mo  Mo12  1  0.000  0.640  0.640  1.0
  N  N13  1  0.500  0.000  0.000  1.0
[/CIF]
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