The crystal structure described by YbLa5S8 crystallizes in the tetragonal I-4 space group. Yb(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent La(2)S8 hexagonal bipyramids, and faces with eight equivalent La(1)S8 hexagonal bipyramids. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent Yb(1)S8 hexagonal bipyramids, corners with two equivalent La(2)S8 hexagonal bipyramids, corners with four equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent La(1)S8 hexagonal bipyramids, faces with two equivalent Yb(1)S8 hexagonal bipyramids, faces with two equivalent La(2)S8 hexagonal bipyramids, and faces with four equivalent La(1)S8 hexagonal bipyramids. In the second La site, La(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with eight equivalent La(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Yb(1), one La(2), and four equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing SLa5Yb octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second S site, S(2) is bonded to one Yb(1), one La(2), and four equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing SLa5Yb octahedra. The corner-sharing octahedral tilt angles range from 18-50°. is represented by the CIF file [CIF]
data_La5YbS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.539
_cell_length_b   7.539
_cell_length_c   7.539
_cell_angle_alpha   109.542
_cell_angle_beta   109.544
_cell_angle_gamma   109.327
_symmetry_Int_Tables_number   1
_cell_volume   329.872
_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  0.878  0.501  0.121  1.0
  La  La1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.380  0.757  0.879  1.0
  La  La3  1  0.499  0.620  0.377  1.0
  La  La4  1  0.242  0.122  0.623  1.0
  Yb  Yb5  1  0.000  0.000  1.000  1.0
  S  S6  1  0.118  0.366  0.388  1.0
  S  S7  1  0.978  0.730  0.612  1.0
  S  S8  1  0.771  0.872  0.251  1.0
  S  S9  1  0.480  0.229  0.100  1.0
  S  S10  1  0.634  0.022  0.752  1.0
  S  S11  1  0.620  0.520  0.749  1.0
  S  S12  1  0.128  0.380  0.900  1.0
  S  S13  1  0.270  0.882  0.248  1.0
[/CIF]
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The crystal structure described by YbLa5S8 crystallizes in the tetragonal I-4 space group. Yb(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent La(2)S8 hexagonal bipyramids, and faces with eight equivalent La(1)S8 hexagonal bipyramids. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent Yb(1)S8 hexagonal bipyramids, corners with two equivalent La(2)S8 hexagonal bipyramids, corners with four equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent La(1)S8 hexagonal bipyramids, faces with two equivalent Yb(1)S8 hexagonal bipyramids, faces with two equivalent La(2)S8 hexagonal bipyramids, and faces with four equivalent La(1)S8 hexagonal bipyramids. In the second La site, La(2) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent La(1)S8 hexagonal bipyramids, edges with four equivalent Yb(1)S8 hexagonal bipyramids, and faces with eight equivalent La(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Yb(1), one La(2), and four equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing SLa5Yb octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second S site, S(2) is bonded to one Yb(1), one La(2), and four equivalent La(1) atoms to form a mixture of distorted face, corner, and edge-sharing SLa5Yb octahedra. The corner-sharing octahedral tilt angles range from 18-50°. is represented by the CIF file [CIF]
data_La5YbS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.539
_cell_length_b   7.539
_cell_length_c   7.539
_cell_angle_alpha   109.542
_cell_angle_beta   109.544
_cell_angle_gamma   109.327
_symmetry_Int_Tables_number   1
_cell_volume   329.872
_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  0.878  0.501  0.121  1.0
  La  La1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.380  0.757  0.879  1.0
  La  La3  1  0.499  0.620  0.377  1.0
  La  La4  1  0.242  0.122  0.623  1.0
  Yb  Yb5  1  0.000  0.000  1.000  1.0
  S  S6  1  0.118  0.366  0.388  1.0
  S  S7  1  0.978  0.730  0.612  1.0
  S  S8  1  0.771  0.872  0.251  1.0
  S  S9  1  0.480  0.229  0.100  1.0
  S  S10  1  0.634  0.022  0.752  1.0
  S  S11  1  0.620  0.520  0.749  1.0
  S  S12  1  0.128  0.380  0.900  1.0
  S  S13  1  0.270  0.882  0.248  1.0
[/CIF]
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