The compound described by Nd2Fe14Si3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 19-coordinate geometry to two equivalent Fe(1), two equivalent Fe(5), three equivalent Fe(3), four equivalent Fe(2), six equivalent Fe(4), one Si(1), and one Si(2) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), two equivalent Fe(5), and two equivalent Si(1) atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  an edgeedge with one Fe(1)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  a faceface with one Fe(1)Nd2Fe8Si2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with four equivalent Fe(3)Nd3Fe8Si cuboctahedra, and faces with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), one Fe(1), one Fe(2), one Fe(3), one Fe(5), three equivalent Fe(4), one Si(2), and two equivalent Si(1) atoms. In the third Fe site, Fe(3) is bonded to three equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(4), two equivalent Fe(5), and one Si(1) atom to form FeNd3Fe8Si cuboctahedra that share corners with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with four equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  an edgeedge with one Fe(3)Nd3Fe8Si cuboctahedra, edges with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, edges with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  a faceface with one Fe(3)Nd3Fe8Si cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with four equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, and faces with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Nd(1), one Fe(1), one Fe(3), one Fe(4), one Fe(5), three equivalent Fe(2), one Si(1), and one Si(2) atom to form distorted FeNd3Fe7Si2 cuboctahedra that share corners with three equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with three equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with four equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with seven equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  an edgeedge with one Fe(1)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, edges with three equivalent Fe(4)Nd3Fe7Si2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with three equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, faces with three equivalent Fe(3)Nd3Fe8Si cuboctahedra, and faces with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Si(1) atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with eight equivalent Fe(4)Nd3Fe7Si2 cuboctahedra, edges with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, edges with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra, faces with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, and faces with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(3), two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(5), four equivalent Fe(2), one Si(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Nd(1), four equivalent Fe(2), four equivalent Fe(4), and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Fe14Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.404
_cell_length_b   6.404
_cell_length_c   6.463
_cell_angle_alpha   82.937
_cell_angle_beta   82.937
_cell_angle_gamma   81.331
_symmetry_Int_Tables_number   1
_cell_volume   258.550
_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  0.348  0.348  0.342  1.0
  Nd  Nd1  1  0.652  0.652  0.658  1.0
  Fe  Fe2  1  0.721  0.279  0.000  1.0
  Fe  Fe3  1  0.291  0.002  0.704  1.0
  Fe  Fe4  1  0.998  0.709  0.296  1.0
  Fe  Fe5  1  0.709  0.998  0.296  1.0
  Fe  Fe6  1  0.002  0.291  0.704  1.0
  Fe  Fe7  1  0.279  0.721  0.000  1.0
  Fe  Fe8  1  0.657  0.657  0.162  1.0
  Fe  Fe9  1  0.666  0.150  0.666  1.0
  Fe  Fe10  1  0.150  0.666  0.666  1.0
  Fe  Fe11  1  0.343  0.343  0.838  1.0
  Fe  Fe12  1  0.334  0.850  0.334  1.0
  Fe  Fe13  1  0.850  0.334  0.334  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.000  0.000  1.0
  Si  Si16  1  0.111  0.111  0.074  1.0
  Si  Si17  1  0.889  0.889  0.926  1.0
  Si  Si18  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Nd2Fe14Si3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 19-coordinate geometry to two equivalent Fe(1), two equivalent Fe(5), three equivalent Fe(3), four equivalent Fe(2), six equivalent Fe(4), one Si(1), and one Si(2) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nd(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), two equivalent Fe(5), and two equivalent Si(1) atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  an edgeedge with one Fe(1)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  a faceface with one Fe(1)Nd2Fe8Si2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with four equivalent Fe(3)Nd3Fe8Si cuboctahedra, and faces with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), one Fe(1), one Fe(2), one Fe(3), one Fe(5), three equivalent Fe(4), one Si(2), and two equivalent Si(1) atoms. In the third Fe site, Fe(3) is bonded to three equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(4), two equivalent Fe(5), and one Si(1) atom to form FeNd3Fe8Si cuboctahedra that share corners with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with four equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  an edgeedge with one Fe(3)Nd3Fe8Si cuboctahedra, edges with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, edges with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  a faceface with one Fe(3)Nd3Fe8Si cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with four equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, and faces with six equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Nd(1), one Fe(1), one Fe(3), one Fe(4), one Fe(5), three equivalent Fe(2), one Si(1), and one Si(2) atom to form distorted FeNd3Fe7Si2 cuboctahedra that share corners with three equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with three equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with four equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with seven equivalent Fe(4)Nd3Fe7Si2 cuboctahedra,  an edgeedge with one Fe(1)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, edges with three equivalent Fe(4)Nd3Fe7Si2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with three equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, faces with three equivalent Fe(3)Nd3Fe8Si cuboctahedra, and faces with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Si(1) atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, corners with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, corners with eight equivalent Fe(4)Nd3Fe7Si2 cuboctahedra, edges with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, edges with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, edges with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra, faces with two equivalent Fe(1)Nd2Fe8Si2 cuboctahedra, faces with two equivalent Fe(5)Nd2Fe8Si2 cuboctahedra, faces with two equivalent Fe(3)Nd3Fe8Si cuboctahedra, and faces with four equivalent Fe(4)Nd3Fe7Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(3), two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(5), four equivalent Fe(2), one Si(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Nd(1), four equivalent Fe(2), four equivalent Fe(4), and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Fe14Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.404
_cell_length_b   6.404
_cell_length_c   6.463
_cell_angle_alpha   82.937
_cell_angle_beta   82.937
_cell_angle_gamma   81.331
_symmetry_Int_Tables_number   1
_cell_volume   258.550
_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  0.348  0.348  0.342  1.0
  Nd  Nd1  1  0.652  0.652  0.658  1.0
  Fe  Fe2  1  0.721  0.279  0.000  1.0
  Fe  Fe3  1  0.291  0.002  0.704  1.0
  Fe  Fe4  1  0.998  0.709  0.296  1.0
  Fe  Fe5  1  0.709  0.998  0.296  1.0
  Fe  Fe6  1  0.002  0.291  0.704  1.0
  Fe  Fe7  1  0.279  0.721  0.000  1.0
  Fe  Fe8  1  0.657  0.657  0.162  1.0
  Fe  Fe9  1  0.666  0.150  0.666  1.0
  Fe  Fe10  1  0.150  0.666  0.666  1.0
  Fe  Fe11  1  0.343  0.343  0.838  1.0
  Fe  Fe12  1  0.334  0.850  0.334  1.0
  Fe  Fe13  1  0.850  0.334  0.334  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.000  0.000  1.0
  Si  Si16  1  0.111  0.111  0.074  1.0
  Si  Si17  1  0.889  0.889  0.926  1.0
  Si  Si18  1  0.000  0.000  0.500  1.0
[/CIF]
.