The material described by UFe8Al4 crystallizes in the tetragonal I4/mmm space group. U(1) is bonded in a 20-coordinate geometry to eight equivalent Fe(1), eight equivalent Fe(2), and four equivalent Al(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent U(1), two equivalent Fe(1), four equivalent Fe(2), and four equivalent Al(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeU2Al4Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent U(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Al(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeU2Al4Fe6 cuboctahedra. Al(1) is bonded in a 10-coordinate geometry to one U(1), four equivalent Fe(1), four equivalent Fe(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_U(AlFe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.812
_cell_length_b   6.479
_cell_length_c   6.479
_cell_angle_alpha   82.075
_cell_angle_beta   68.203
_cell_angle_gamma   68.203
_symmetry_Int_Tables_number   1
_cell_volume   174.132
_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
  U  U0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.348  0.652  1.0
  Al  Al2  1  0.000  0.652  0.348  1.0
  Al  Al3  1  0.652  0.348  0.348  1.0
  Al  Al4  1  0.348  0.652  0.652  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.500  0.774  0.226  1.0
  Fe  Fe10  1  0.500  0.226  0.774  1.0
  Fe  Fe11  1  0.726  0.774  0.774  1.0
  Fe  Fe12  1  0.274  0.226  0.226  1.0
[/CIF]
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The material described by UFe8Al4 crystallizes in the tetragonal I4/mmm space group. U(1) is bonded in a 20-coordinate geometry to eight equivalent Fe(1), eight equivalent Fe(2), and four equivalent Al(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent U(1), two equivalent Fe(1), four equivalent Fe(2), and four equivalent Al(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeU2Al4Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent U(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Al(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeU2Al4Fe6 cuboctahedra. Al(1) is bonded in a 10-coordinate geometry to one U(1), four equivalent Fe(1), four equivalent Fe(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_U(AlFe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.812
_cell_length_b   6.479
_cell_length_c   6.479
_cell_angle_alpha   82.075
_cell_angle_beta   68.203
_cell_angle_gamma   68.203
_symmetry_Int_Tables_number   1
_cell_volume   174.132
_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
  U  U0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.348  0.652  1.0
  Al  Al2  1  0.000  0.652  0.348  1.0
  Al  Al3  1  0.652  0.348  0.348  1.0
  Al  Al4  1  0.348  0.652  0.652  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.500  0.774  0.226  1.0
  Fe  Fe10  1  0.500  0.226  0.774  1.0
  Fe  Fe11  1  0.726  0.774  0.774  1.0
  Fe  Fe12  1  0.274  0.226  0.226  1.0
[/CIF]
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