The compound described by Fe3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent Fe(1) and eight equivalent Fe(2) atoms to form NbFe12 cuboctahedra that share corners with four equivalent Nb(1)Fe12 cuboctahedra, edges with eight equivalent Nb(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(2)Nb4Fe8 cuboctahedra, faces with four equivalent Nb(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(2)Nb4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted square co-planar geometry to four equivalent Nb(1) and eight equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Nb(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeNb4Fe8 cuboctahedra that share corners with twelve equivalent Fe(2)Nb4Fe8 cuboctahedra, edges with eight equivalent Nb(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Nb4Fe8 cuboctahedra, faces with four equivalent Nb(1)Fe12 cuboctahedra, and faces with ten equivalent Fe(2)Nb4Fe8 cuboctahedra. is represented by the CIF card [CIF]
data_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.572
_cell_length_b   3.572
_cell_length_c   4.853
_cell_angle_alpha   111.593
_cell_angle_beta   111.593
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   52.873
_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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  Fe  Fe3  1  0.750  0.250  0.500  1.0
[/CIF]
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The compound described by Fe3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent Fe(1) and eight equivalent Fe(2) atoms to form NbFe12 cuboctahedra that share corners with four equivalent Nb(1)Fe12 cuboctahedra, edges with eight equivalent Nb(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(2)Nb4Fe8 cuboctahedra, faces with four equivalent Nb(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(2)Nb4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted square co-planar geometry to four equivalent Nb(1) and eight equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Nb(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeNb4Fe8 cuboctahedra that share corners with twelve equivalent Fe(2)Nb4Fe8 cuboctahedra, edges with eight equivalent Nb(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Nb4Fe8 cuboctahedra, faces with four equivalent Nb(1)Fe12 cuboctahedra, and faces with ten equivalent Fe(2)Nb4Fe8 cuboctahedra. is represented by the CIF card [CIF]
data_NbFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.572
_cell_length_b   3.572
_cell_length_c   4.853
_cell_angle_alpha   111.593
_cell_angle_beta   111.593
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   52.873
_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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  Fe  Fe3  1  0.750  0.250  0.500  1.0
[/CIF]
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