The material described by Fe2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the fourth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. In the fifth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nb(2); four Nb(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Fe(1); and four equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.783
_cell_length_b   4.783
_cell_length_c   15.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   308.745
_cell_formula_units_Z   8
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
  Nb  Nb0  1  0.000  0.000  0.407  1.0
  Nb  Nb1  1  0.000  0.000  0.593  1.0
  Nb  Nb2  1  0.000  0.000  0.907  1.0
  Nb  Nb3  1  0.000  0.000  0.093  1.0
  Nb  Nb4  1  0.333  0.667  0.656  1.0
  Nb  Nb5  1  0.667  0.333  0.344  1.0
  Nb  Nb6  1  0.667  0.333  0.156  1.0
  Nb  Nb7  1  0.333  0.667  0.844  1.0
  Fe  Fe8  1  0.333  0.667  0.373  1.0
  Fe  Fe9  1  0.667  0.333  0.627  1.0
  Fe  Fe10  1  0.667  0.333  0.873  1.0
  Fe  Fe11  1  0.333  0.667  0.127  1.0
  Fe  Fe12  1  0.500  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.000  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  Fe  Fe16  1  0.500  0.000  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.162  0.838  0.250  1.0
  Fe  Fe19  1  0.162  0.325  0.250  1.0
  Fe  Fe20  1  0.675  0.838  0.250  1.0
  Fe  Fe21  1  0.838  0.162  0.750  1.0
  Fe  Fe22  1  0.838  0.675  0.750  1.0
  Fe  Fe23  1  0.325  0.162  0.750  1.0
[/CIF]
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The material described by Fe2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the fourth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. In the fifth Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Fe(1), three equivalent Fe(2), and six equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nb(2); four Nb(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Fe(1); and four equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.783
_cell_length_b   4.783
_cell_length_c   15.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   308.745
_cell_formula_units_Z   8
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
  Nb  Nb0  1  0.000  0.000  0.407  1.0
  Nb  Nb1  1  0.000  0.000  0.593  1.0
  Nb  Nb2  1  0.000  0.000  0.907  1.0
  Nb  Nb3  1  0.000  0.000  0.093  1.0
  Nb  Nb4  1  0.333  0.667  0.656  1.0
  Nb  Nb5  1  0.667  0.333  0.344  1.0
  Nb  Nb6  1  0.667  0.333  0.156  1.0
  Nb  Nb7  1  0.333  0.667  0.844  1.0
  Fe  Fe8  1  0.333  0.667  0.373  1.0
  Fe  Fe9  1  0.667  0.333  0.627  1.0
  Fe  Fe10  1  0.667  0.333  0.873  1.0
  Fe  Fe11  1  0.333  0.667  0.127  1.0
  Fe  Fe12  1  0.500  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.000  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.500  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  Fe  Fe16  1  0.500  0.000  0.000  1.0
  Fe  Fe17  1  0.000  0.500  0.000  1.0
  Fe  Fe18  1  0.162  0.838  0.250  1.0
  Fe  Fe19  1  0.162  0.325  0.250  1.0
  Fe  Fe20  1  0.675  0.838  0.250  1.0
  Fe  Fe21  1  0.838  0.162  0.750  1.0
  Fe  Fe22  1  0.838  0.675  0.750  1.0
  Fe  Fe23  1  0.325  0.162  0.750  1.0
[/CIF]
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