The structure described by Ba3UFeSe6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. U(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Fe(1) is bonded in an octahedral geometry to six equivalent Se(1) atoms. Se(1) is bonded to four equivalent Ba(1), one U(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing SeBa4UFe octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Ba3UFeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.661
_cell_length_b   8.661
_cell_length_c   8.661
_cell_angle_alpha   94.097
_cell_angle_beta   94.097
_cell_angle_gamma   94.097
_symmetry_Int_Tables_number   1
_cell_volume   644.563
_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
  Ba  Ba0  1  0.134  0.366  0.750  1.0
  Ba  Ba1  1  0.366  0.750  0.134  1.0
  Ba  Ba2  1  0.750  0.134  0.366  1.0
  Ba  Ba3  1  0.634  0.250  0.866  1.0
  Ba  Ba4  1  0.250  0.866  0.634  1.0
  Ba  Ba5  1  0.866  0.634  0.250  1.0
  U  U6  1  0.250  0.250  0.250  1.0
  U  U7  1  0.750  0.750  0.750  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.412  0.202  0.536  1.0
  Se  Se11  1  0.202  0.536  0.412  1.0
  Se  Se12  1  0.536  0.412  0.202  1.0
  Se  Se13  1  0.912  0.036  0.702  1.0
  Se  Se14  1  0.036  0.702  0.912  1.0
  Se  Se15  1  0.702  0.912  0.036  1.0
  Se  Se16  1  0.588  0.798  0.464  1.0
  Se  Se17  1  0.798  0.464  0.588  1.0
  Se  Se18  1  0.464  0.588  0.798  1.0
  Se  Se19  1  0.088  0.964  0.298  1.0
  Se  Se20  1  0.964  0.298  0.088  1.0
  Se  Se21  1  0.298  0.088  0.964  1.0
[/CIF]
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The structure described by Ba3UFeSe6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. U(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Fe(1) is bonded in an octahedral geometry to six equivalent Se(1) atoms. Se(1) is bonded to four equivalent Ba(1), one U(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing SeBa4UFe octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Ba3UFeSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.661
_cell_length_b   8.661
_cell_length_c   8.661
_cell_angle_alpha   94.097
_cell_angle_beta   94.097
_cell_angle_gamma   94.097
_symmetry_Int_Tables_number   1
_cell_volume   644.563
_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
  Ba  Ba0  1  0.134  0.366  0.750  1.0
  Ba  Ba1  1  0.366  0.750  0.134  1.0
  Ba  Ba2  1  0.750  0.134  0.366  1.0
  Ba  Ba3  1  0.634  0.250  0.866  1.0
  Ba  Ba4  1  0.250  0.866  0.634  1.0
  Ba  Ba5  1  0.866  0.634  0.250  1.0
  U  U6  1  0.250  0.250  0.250  1.0
  U  U7  1  0.750  0.750  0.750  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.412  0.202  0.536  1.0
  Se  Se11  1  0.202  0.536  0.412  1.0
  Se  Se12  1  0.536  0.412  0.202  1.0
  Se  Se13  1  0.912  0.036  0.702  1.0
  Se  Se14  1  0.036  0.702  0.912  1.0
  Se  Se15  1  0.702  0.912  0.036  1.0
  Se  Se16  1  0.588  0.798  0.464  1.0
  Se  Se17  1  0.798  0.464  0.588  1.0
  Se  Se18  1  0.464  0.588  0.798  1.0
  Se  Se19  1  0.088  0.964  0.298  1.0
  Se  Se20  1  0.964  0.298  0.088  1.0
  Se  Se21  1  0.298  0.088  0.964  1.0
[/CIF]
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