The crystal structure described by Ba3UAgS6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. U(1) is bonded in an octahedral geometry to six equivalent S(1) atoms. Ag(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1), one U(1), and one Ag(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa4UAg octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3UAgS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.519
_cell_length_b   8.519
_cell_length_c   8.519
_cell_angle_alpha   92.696
_cell_angle_beta   92.696
_cell_angle_gamma   92.696
_symmetry_Int_Tables_number   1
_cell_volume   616.049
_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  0.376  0.124  0.750  1.0
  Ba  Ba1  1  0.750  0.376  0.124  1.0
  Ba  Ba2  1  0.124  0.750  0.376  1.0
  Ba  Ba3  1  0.250  0.624  0.876  1.0
  Ba  Ba4  1  0.876  0.250  0.624  1.0
  Ba  Ba5  1  0.624  0.876  0.250  1.0
  U  U6  1  0.500  0.500  0.500  1.0
  U  U7  1  0.000  0.000  0.000  1.0
  Ag  Ag8  1  0.250  0.250  0.250  1.0
  Ag  Ag9  1  0.750  0.750  0.750  1.0
  S  S10  1  0.207  0.417  0.548  1.0
  S  S11  1  0.548  0.207  0.417  1.0
  S  S12  1  0.417  0.548  0.207  1.0
  S  S13  1  0.048  0.917  0.707  1.0
  S  S14  1  0.707  0.048  0.917  1.0
  S  S15  1  0.917  0.707  0.048  1.0
  S  S16  1  0.793  0.583  0.452  1.0
  S  S17  1  0.452  0.793  0.583  1.0
  S  S18  1  0.583  0.452  0.793  1.0
  S  S19  1  0.952  0.083  0.293  1.0
  S  S20  1  0.293  0.952  0.083  1.0
  S  S21  1  0.083  0.293  0.952  1.0
[/CIF]
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The crystal structure described by Ba3UAgS6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. U(1) is bonded in an octahedral geometry to six equivalent S(1) atoms. Ag(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1), one U(1), and one Ag(1) atom to form a mixture of distorted edge, face, and corner-sharing SBa4UAg octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3UAgS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.519
_cell_length_b   8.519
_cell_length_c   8.519
_cell_angle_alpha   92.696
_cell_angle_beta   92.696
_cell_angle_gamma   92.696
_symmetry_Int_Tables_number   1
_cell_volume   616.049
_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  0.376  0.124  0.750  1.0
  Ba  Ba1  1  0.750  0.376  0.124  1.0
  Ba  Ba2  1  0.124  0.750  0.376  1.0
  Ba  Ba3  1  0.250  0.624  0.876  1.0
  Ba  Ba4  1  0.876  0.250  0.624  1.0
  Ba  Ba5  1  0.624  0.876  0.250  1.0
  U  U6  1  0.500  0.500  0.500  1.0
  U  U7  1  0.000  0.000  0.000  1.0
  Ag  Ag8  1  0.250  0.250  0.250  1.0
  Ag  Ag9  1  0.750  0.750  0.750  1.0
  S  S10  1  0.207  0.417  0.548  1.0
  S  S11  1  0.548  0.207  0.417  1.0
  S  S12  1  0.417  0.548  0.207  1.0
  S  S13  1  0.048  0.917  0.707  1.0
  S  S14  1  0.707  0.048  0.917  1.0
  S  S15  1  0.917  0.707  0.048  1.0
  S  S16  1  0.793  0.583  0.452  1.0
  S  S17  1  0.452  0.793  0.583  1.0
  S  S18  1  0.583  0.452  0.793  1.0
  S  S19  1  0.952  0.083  0.293  1.0
  S  S20  1  0.293  0.952  0.083  1.0
  S  S21  1  0.083  0.293  0.952  1.0
[/CIF]
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