The compound described by LiPrS2 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 Pr(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-1°. Pr(1) is bonded to six S(1,1) atoms to form PrS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Pr(1) atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Pr(1) atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.011
_cell_length_b   7.011
_cell_length_c   7.011
_cell_angle_alpha   132.315
_cell_angle_beta   132.315
_cell_angle_gamma   69.732
_symmetry_Int_Tables_number   1
_cell_volume   184.795
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Pr  Pr3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.502  0.002  0.500  1.0
  S  S5  1  0.998  0.498  0.500  1.0
  S  S6  1  0.752  0.752  0.000  1.0
  S  S7  1  0.248  0.248  0.000  1.0
[/CIF]
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The compound described by LiPrS2 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 Pr(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-1°. Pr(1) is bonded to six S(1,1) atoms to form PrS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four 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 octahedral tilt angles range from 0-1°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Pr(1) atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Pr(1) atoms to form a mixture of corner and edge-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.011
_cell_length_b   7.011
_cell_length_c   7.011
_cell_angle_alpha   132.315
_cell_angle_beta   132.315
_cell_angle_gamma   69.732
_symmetry_Int_Tables_number   1
_cell_volume   184.795
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Pr  Pr3  1  0.750  0.250  0.500  1.0
  S  S4  1  0.502  0.002  0.500  1.0
  S  S5  1  0.998  0.498  0.500  1.0
  S  S6  1  0.752  0.752  0.000  1.0
  S  S7  1  0.248  0.248  0.000  1.0
[/CIF]
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