The material structure described by PrLi3Sb2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2) and four equivalent Sb(1) atoms to form distorted LiLi3Sb4 tetrahedra that share corners with three equivalent Li(2)Li6Pr2Sb6 cuboctahedra, corners with three equivalent Pr(1)Li2Sb6 octahedra, corners with three equivalent Li(1)Li3Sb4 tetrahedra, edges with three equivalent Pr(1)Li2Sb6 octahedra, edges with six equivalent Li(1)Li3Sb4 tetrahedra, faces with three equivalent Li(2)Li6Pr2Sb6 cuboctahedra, faces with three equivalent Pr(1)Li2Sb6 octahedra, and faces with three equivalent Li(1)Li3Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the second Li site, Li(2) is bonded to six equivalent Li(1), two equivalent Pr(1), and six equivalent Sb(1) atoms to form distorted LiLi6Pr2Sb6 cuboctahedra that share corners with two equivalent Li(2)Li6Pr2Sb6 cuboctahedra, corners with twelve equivalent Pr(1)Li2Sb6 octahedra, corners with six equivalent Li(1)Li3Sb4 tetrahedra, faces with six equivalent Li(2)Li6Pr2Sb6 cuboctahedra, faces with two equivalent Pr(1)Li2Sb6 octahedra, and faces with six equivalent Li(1)Li3Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Pr(1) is bonded to two equivalent Li(2) and six equivalent Sb(1) atoms to form PrLi2Sb6 octahedra that share corners with twelve equivalent Li(2)Li6Pr2Sb6 cuboctahedra, corners with two equivalent Pr(1)Li2Sb6 octahedra, corners with six equivalent Li(1)Li3Sb4 tetrahedra, edges with six equivalent Pr(1)Li2Sb6 octahedra, edges with six equivalent Li(1)Li3Sb4 tetrahedra, faces with two equivalent Li(2)Li6Pr2Sb6 cuboctahedra, and faces with six equivalent Li(1)Li3Sb4 tetrahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded in a 10-coordinate geometry to three equivalent Li(2), four equivalent Li(1), and three equivalent Pr(1) atoms. is represented by the CIF file [CIF]
data_Li3PrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.609
_cell_length_b   4.609
_cell_length_c   7.392
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   135.990
_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  0.667  0.333  0.354  1.0
  Li  Li1  1  0.333  0.667  0.646  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Pr  Pr3  1  0.000  0.000  0.000  1.0
  Sb  Sb4  1  0.667  0.333  0.743  1.0
  Sb  Sb5  1  0.333  0.667  0.257  1.0
[/CIF]
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The material structure described by PrLi3Sb2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2) and four equivalent Sb(1) atoms to form distorted LiLi3Sb4 tetrahedra that share corners with three equivalent Li(2)Li6Pr2Sb6 cuboctahedra, corners with three equivalent Pr(1)Li2Sb6 octahedra, corners with three equivalent Li(1)Li3Sb4 tetrahedra, edges with three equivalent Pr(1)Li2Sb6 octahedra, edges with six equivalent Li(1)Li3Sb4 tetrahedra, faces with three equivalent Li(2)Li6Pr2Sb6 cuboctahedra, faces with three equivalent Pr(1)Li2Sb6 octahedra, and faces with three equivalent Li(1)Li3Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the second Li site, Li(2) is bonded to six equivalent Li(1), two equivalent Pr(1), and six equivalent Sb(1) atoms to form distorted LiLi6Pr2Sb6 cuboctahedra that share corners with two equivalent Li(2)Li6Pr2Sb6 cuboctahedra, corners with twelve equivalent Pr(1)Li2Sb6 octahedra, corners with six equivalent Li(1)Li3Sb4 tetrahedra, faces with six equivalent Li(2)Li6Pr2Sb6 cuboctahedra, faces with two equivalent Pr(1)Li2Sb6 octahedra, and faces with six equivalent Li(1)Li3Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Pr(1) is bonded to two equivalent Li(2) and six equivalent Sb(1) atoms to form PrLi2Sb6 octahedra that share corners with twelve equivalent Li(2)Li6Pr2Sb6 cuboctahedra, corners with two equivalent Pr(1)Li2Sb6 octahedra, corners with six equivalent Li(1)Li3Sb4 tetrahedra, edges with six equivalent Pr(1)Li2Sb6 octahedra, edges with six equivalent Li(1)Li3Sb4 tetrahedra, faces with two equivalent Li(2)Li6Pr2Sb6 cuboctahedra, and faces with six equivalent Li(1)Li3Sb4 tetrahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded in a 10-coordinate geometry to three equivalent Li(2), four equivalent Li(1), and three equivalent Pr(1) atoms. is represented by the CIF file [CIF]
data_Li3PrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.609
_cell_length_b   4.609
_cell_length_c   7.392
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   135.990
_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  0.667  0.333  0.354  1.0
  Li  Li1  1  0.333  0.667  0.646  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Pr  Pr3  1  0.000  0.000  0.000  1.0
  Sb  Sb4  1  0.667  0.333  0.743  1.0
  Sb  Sb5  1  0.333  0.667  0.257  1.0
[/CIF]
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