The compound described by LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six S(1,1) atoms to form LiS6 octahedra that share corners with two equivalent Er(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Er(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Er(1) is bonded to six S(1,1,1,1) atoms to form ErS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Er(1)S6 octahedra, edges with four equivalent Er(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_LiErS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.587
_cell_length_b   10.122
_cell_length_c   6.700
_cell_angle_alpha   29.059
_cell_angle_beta   55.519
_cell_angle_gamma   41.454
_symmetry_Int_Tables_number   1
_cell_volume   158.975
_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
  Li  Li0  1  1.000  0.000  1.000  1.0
  Li  Li1  1  0.750  0.500  0.000  1.0
  Er  Er2  1  0.250  0.500  0.000  1.0
  Er  Er3  1  0.500  0.000  1.000  1.0
  S  S4  1  0.256  0.000  0.488  1.0
  S  S5  1  0.744  0.000  0.512  1.0
  S  S6  1  0.494  0.500  0.512  1.0
  S  S7  1  0.006  0.500  0.488  1.0
[/CIF]
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The compound described by LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six S(1,1) atoms to form LiS6 octahedra that share corners with two equivalent Er(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Er(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Er(1) is bonded to six S(1,1,1,1) atoms to form ErS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Er(1)S6 octahedra, edges with four equivalent Er(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth S site, S(1) is bonded to three equivalent Li(1) and three equivalent Er(1) atoms to form a mixture of corner and edge-sharing SLi3Er3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_LiErS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.587
_cell_length_b   10.122
_cell_length_c   6.700
_cell_angle_alpha   29.059
_cell_angle_beta   55.519
_cell_angle_gamma   41.454
_symmetry_Int_Tables_number   1
_cell_volume   158.975
_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
  Li  Li0  1  1.000  0.000  1.000  1.0
  Li  Li1  1  0.750  0.500  0.000  1.0
  Er  Er2  1  0.250  0.500  0.000  1.0
  Er  Er3  1  0.500  0.000  1.000  1.0
  S  S4  1  0.256  0.000  0.488  1.0
  S  S5  1  0.744  0.000  0.512  1.0
  S  S6  1  0.494  0.500  0.512  1.0
  S  S7  1  0.006  0.500  0.488  1.0
[/CIF]
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