The material structure described by UFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a distorted hexagonal planar geometry to six equivalent Fe(1) atoms. In the second U site, U(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent U(1), three equivalent Fe(1), and six equivalent Fe(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeU3Fe9 cuboctahedra. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent U(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent U(2) and six equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_UFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.990
_cell_length_b   4.991
_cell_length_c   7.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   154.304
_cell_formula_units_Z   2
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
  U  U0  1  0.000  0.000  0.500  1.0
  U  U1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.333  0.667  0.500  1.0
  Fe  Fe3  1  0.667  0.333  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.214  1.0
  Fe  Fe5  1  0.500  0.000  0.786  1.0
  Fe  Fe6  1  0.000  0.500  0.214  1.0
  Fe  Fe7  1  0.000  0.500  0.786  1.0
  Fe  Fe8  1  0.500  0.500  0.214  1.0
  Fe  Fe9  1  0.500  0.500  0.786  1.0
  B  B10  1  0.333  0.667  0.000  1.0
  B  B11  1  0.667  0.333  0.000  1.0
[/CIF]
.
The material structure described by UFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a distorted hexagonal planar geometry to six equivalent Fe(1) atoms. In the second U site, U(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent U(1), three equivalent Fe(1), and six equivalent Fe(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeU3Fe9 cuboctahedra. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent U(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent U(2) and six equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_UFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.990
_cell_length_b   4.991
_cell_length_c   7.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   154.304
_cell_formula_units_Z   2
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
  U  U0  1  0.000  0.000  0.500  1.0
  U  U1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.333  0.667  0.500  1.0
  Fe  Fe3  1  0.667  0.333  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.214  1.0
  Fe  Fe5  1  0.500  0.000  0.786  1.0
  Fe  Fe6  1  0.000  0.500  0.214  1.0
  Fe  Fe7  1  0.000  0.500  0.786  1.0
  Fe  Fe8  1  0.500  0.500  0.214  1.0
  Fe  Fe9  1  0.500  0.500  0.786  1.0
  B  B10  1  0.333  0.667  0.000  1.0
  B  B11  1  0.667  0.333  0.000  1.0
[/CIF]
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