The material described by La5AgS8 crystallizes in the tetragonal I-4 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Ag(1) is bonded in a distorted square co-planar geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(1) atoms. In the second S site, S(2) is bonded to one La(2), four equivalent La(1), and one Ag(1) atom to form a mixture of distorted edge, face, and corner-sharing SLa5Ag octahedra. The corner-sharing octahedral tilt angles range from 16-46°. is represented by the CIF file [CIF]
data_La5AgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.559
_cell_length_b   7.559
_cell_length_c   7.559
_cell_angle_alpha   109.730
_cell_angle_beta   109.730
_cell_angle_gamma   108.955
_symmetry_Int_Tables_number   1
_cell_volume   332.407
_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
  La  La0  1  0.380  0.765  0.883  1.0
  La  La1  1  0.503  0.620  0.385  1.0
  La  La2  1  0.882  0.497  0.117  1.0
  La  La3  1  0.235  0.118  0.615  1.0
  La  La4  1  0.750  0.250  0.500  1.0
  Ag  Ag5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.133  0.392  0.895  1.0
  S  S7  1  0.978  0.726  0.610  1.0
  S  S8  1  0.608  0.503  0.740  1.0
  S  S9  1  0.497  0.238  0.105  1.0
  S  S10  1  0.116  0.368  0.390  1.0
  S  S11  1  0.274  0.884  0.252  1.0
  S  S12  1  0.632  0.022  0.748  1.0
  S  S13  1  0.762  0.867  0.260  1.0
[/CIF]
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The material described by La5AgS8 crystallizes in the tetragonal I-4 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Ag(1) is bonded in a distorted square co-planar geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(1) atoms. In the second S site, S(2) is bonded to one La(2), four equivalent La(1), and one Ag(1) atom to form a mixture of distorted edge, face, and corner-sharing SLa5Ag octahedra. The corner-sharing octahedral tilt angles range from 16-46°. is represented by the CIF file [CIF]
data_La5AgS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.559
_cell_length_b   7.559
_cell_length_c   7.559
_cell_angle_alpha   109.730
_cell_angle_beta   109.730
_cell_angle_gamma   108.955
_symmetry_Int_Tables_number   1
_cell_volume   332.407
_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
  La  La0  1  0.380  0.765  0.883  1.0
  La  La1  1  0.503  0.620  0.385  1.0
  La  La2  1  0.882  0.497  0.117  1.0
  La  La3  1  0.235  0.118  0.615  1.0
  La  La4  1  0.750  0.250  0.500  1.0
  Ag  Ag5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.133  0.392  0.895  1.0
  S  S7  1  0.978  0.726  0.610  1.0
  S  S8  1  0.608  0.503  0.740  1.0
  S  S9  1  0.497  0.238  0.105  1.0
  S  S10  1  0.116  0.368  0.390  1.0
  S  S11  1  0.274  0.884  0.252  1.0
  S  S12  1  0.632  0.022  0.748  1.0
  S  S13  1  0.762  0.867  0.260  1.0
[/CIF]
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