The compound described by LiPrS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form LiS6 octahedra that share corners with two equivalent Pr(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Li site, Li(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form LiS6 octahedra that share corners with two equivalent Pr(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form PrS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Pr(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Pr site, Pr(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form PrS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Pr(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent Pr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), two equivalent Li(2), one Pr(2), and two equivalent Pr(1) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), one Pr(2), and two equivalent Pr(1) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third S site, S(3) is bonded to one Li(2), two equivalent Li(1), one Pr(1), and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth S site, S(4) is bonded to one Li(2), two equivalent Li(1), one Pr(1), and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the CIF file [CIF]
data_LiPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.005
_cell_length_b   7.005
_cell_length_c   5.681
_cell_angle_alpha   66.084
_cell_angle_beta   66.084
_cell_angle_gamma   110.009
_symmetry_Int_Tables_number   1
_cell_volume   185.299
_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  0.251  0.503  0.500  1.0
  Li  Li1  1  0.503  0.251  0.000  1.0
  Pr  Pr2  1  0.006  0.748  0.996  1.0
  Pr  Pr3  1  0.748  0.006  0.496  1.0
  S  S4  1  0.507  0.244  0.496  1.0
  S  S5  1  0.996  0.740  0.505  1.0
  S  S6  1  0.740  0.996  0.005  1.0
  S  S7  1  0.253  0.497  0.993  1.0
[/CIF]
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The compound described by LiPrS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form LiS6 octahedra that share corners with two equivalent Pr(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Li site, Li(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form LiS6 octahedra that share corners with two equivalent Pr(1)S6 octahedra, corners with four equivalent Li(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form PrS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Pr(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Pr site, Pr(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form PrS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Pr(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and edges with four equivalent Pr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), two equivalent Li(2), one Pr(2), and two equivalent Pr(1) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), one Pr(2), and two equivalent Pr(1) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third S site, S(3) is bonded to one Li(2), two equivalent Li(1), one Pr(1), and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth S site, S(4) is bonded to one Li(2), two equivalent Li(1), one Pr(1), and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing SLi3Pr3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the CIF file [CIF]
data_LiPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.005
_cell_length_b   7.005
_cell_length_c   5.681
_cell_angle_alpha   66.084
_cell_angle_beta   66.084
_cell_angle_gamma   110.009
_symmetry_Int_Tables_number   1
_cell_volume   185.299
_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  0.251  0.503  0.500  1.0
  Li  Li1  1  0.503  0.251  0.000  1.0
  Pr  Pr2  1  0.006  0.748  0.996  1.0
  Pr  Pr3  1  0.748  0.006  0.496  1.0
  S  S4  1  0.507  0.244  0.496  1.0
  S  S5  1  0.996  0.740  0.505  1.0
  S  S6  1  0.740  0.996  0.005  1.0
  S  S7  1  0.253  0.497  0.993  1.0
[/CIF]
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