The compound described by LiPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Pr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form PrS6 octahedra that share corners with six equivalent Pr(1)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Pr(1) atoms to form SLi2Pr4 octahedra that share corners with six equivalent S(1)Li2Pr4 octahedra, edges with four equivalent S(1)Li2Pr4 octahedra, and edges with eight equivalent S(2)Li4Pr2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Pr(1) atoms to form SLi4Pr2 octahedra that share corners with six equivalent S(2)Li4Pr2 octahedra, edges with four equivalent S(2)Li4Pr2 octahedra, and edges with eight equivalent S(1)Li2Pr4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.081
_cell_length_b   4.081
_cell_length_c   5.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   92.417
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by LiPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Pr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form PrS6 octahedra that share corners with six equivalent Pr(1)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Pr(1) atoms to form SLi2Pr4 octahedra that share corners with six equivalent S(1)Li2Pr4 octahedra, edges with four equivalent S(1)Li2Pr4 octahedra, and edges with eight equivalent S(2)Li4Pr2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Pr(1) atoms to form SLi4Pr2 octahedra that share corners with six equivalent S(2)Li4Pr2 octahedra, edges with four equivalent S(2)Li4Pr2 octahedra, and edges with eight equivalent S(1)Li2Pr4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.081
_cell_length_b   4.081
_cell_length_c   5.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   92.417
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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