The material structure described by La5AgSe8 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 Se(1) and four equivalent Se(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. Ag(1) is bonded in a distorted square co-planar geometry to four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(1) atoms. In the second Se site, Se(2) is bonded to one La(2), four equivalent La(1), and one Ag(1) atom to form a mixture of distorted corner, edge, and face-sharing SeLa5Ag octahedra. The corner-sharing octahedral tilt angles range from 16-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La5AgSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.857
_cell_length_b   7.856
_cell_length_c   7.857
_cell_angle_alpha   109.822
_cell_angle_beta   109.823
_cell_angle_gamma   108.770
_symmetry_Int_Tables_number   1
_cell_volume   373.271
_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  0.633  0.751  0.620  1.0
  La  La1  1  0.987  0.367  0.118  1.0
  La  La2  1  0.131  0.013  0.380  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  La  La4  1  0.249  0.869  0.882  1.0
  Ag  Ag5  1  0.750  0.250  0.500  1.0
  Se  Se6  1  0.247  0.488  0.605  1.0
  Se  Se7  1  0.864  0.614  0.885  1.0
  Se  Se8  1  0.512  0.117  0.759  1.0
  Se  Se9  1  0.883  0.642  0.395  1.0
  Se  Se10  1  0.729  0.979  0.115  1.0
  Se  Se11  1  0.386  0.271  0.250  1.0
  Se  Se12  1  0.021  0.136  0.750  1.0
  Se  Se13  1  0.358  0.753  0.241  1.0
[/CIF]
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The material structure described by La5AgSe8 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 Se(1) and four equivalent Se(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. Ag(1) is bonded in a distorted square co-planar geometry to four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(1) atoms. In the second Se site, Se(2) is bonded to one La(2), four equivalent La(1), and one Ag(1) atom to form a mixture of distorted corner, edge, and face-sharing SeLa5Ag octahedra. The corner-sharing octahedral tilt angles range from 16-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La5AgSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.857
_cell_length_b   7.856
_cell_length_c   7.857
_cell_angle_alpha   109.822
_cell_angle_beta   109.823
_cell_angle_gamma   108.770
_symmetry_Int_Tables_number   1
_cell_volume   373.271
_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  0.633  0.751  0.620  1.0
  La  La1  1  0.987  0.367  0.118  1.0
  La  La2  1  0.131  0.013  0.380  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  La  La4  1  0.249  0.869  0.882  1.0
  Ag  Ag5  1  0.750  0.250  0.500  1.0
  Se  Se6  1  0.247  0.488  0.605  1.0
  Se  Se7  1  0.864  0.614  0.885  1.0
  Se  Se8  1  0.512  0.117  0.759  1.0
  Se  Se9  1  0.883  0.642  0.395  1.0
  Se  Se10  1  0.729  0.979  0.115  1.0
  Se  Se11  1  0.386  0.271  0.250  1.0
  Se  Se12  1  0.021  0.136  0.750  1.0
  Se  Se13  1  0.358  0.753  0.241  1.0
[/CIF]
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