The material described by Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(2) atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Nb(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.777
_cell_length_b   4.777
_cell_length_c   8.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   159.627
_cell_formula_units_Z   4
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  0.333  0.667  0.433  1.0
  Nb  Nb1  1  0.667  0.333  0.567  1.0
  Nb  Nb2  1  0.667  0.333  0.933  1.0
  Nb  Nb3  1  0.333  0.667  0.067  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.170  0.830  0.750  1.0
  Fe  Fe7  1  0.170  0.341  0.750  1.0
  Fe  Fe8  1  0.659  0.830  0.750  1.0
  Fe  Fe9  1  0.830  0.170  0.250  1.0
  Fe  Fe10  1  0.830  0.659  0.250  1.0
  Fe  Fe11  1  0.341  0.170  0.250  1.0
[/CIF]
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The material described by Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), three equivalent Fe(1), and nine equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(1) and six equivalent Fe(2) atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Nb(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. is represented by the CIF card [CIF]
data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.777
_cell_length_b   4.777
_cell_length_c   8.078
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   159.627
_cell_formula_units_Z   4
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  0.333  0.667  0.433  1.0
  Nb  Nb1  1  0.667  0.333  0.567  1.0
  Nb  Nb2  1  0.667  0.333  0.933  1.0
  Nb  Nb3  1  0.333  0.667  0.067  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.170  0.830  0.750  1.0
  Fe  Fe7  1  0.170  0.341  0.750  1.0
  Fe  Fe8  1  0.659  0.830  0.750  1.0
  Fe  Fe9  1  0.830  0.170  0.250  1.0
  Fe  Fe10  1  0.830  0.659  0.250  1.0
  Fe  Fe11  1  0.341  0.170  0.250  1.0
[/CIF]
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