The compound described by Li3PrBi2 crystallizes in the monoclinic C2/m 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 Bi(1) atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent Pr(1)Li2Bi6 octahedra, corners with three equivalent Li(1)Li3Bi4 tetrahedra, edges with three equivalent Pr(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, faces with three equivalent Pr(1)Li2Bi6 octahedra, and faces with three equivalent Li(1)Li3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to six equivalent Li(1), two equivalent Pr(1), and six equivalent Bi(1) atoms. Pr(1) is bonded to two equivalent Li(2) and six equivalent Bi(1) atoms to form PrLi2Bi6 octahedra that share corners with two equivalent Pr(1)Li2Bi6 octahedra, corners with six equivalent Li(1)Li3Bi4 tetrahedra, edges with six equivalent Pr(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, and faces with six equivalent Li(1)Li3Bi4 tetrahedra. The corner-sharing octahedra are not tilted. Bi(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 Crystallographic Information File (CIF) [CIF]
data_Li3PrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   4.702
_cell_length_c   7.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.087
_cell_angle_gamma   119.958
_symmetry_Int_Tables_number   1
_cell_volume   144.191
_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  0.664  0.332  0.646  1.0
  Li  Li1  1  0.336  0.668  0.354  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Pr  Pr3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.668  0.334  0.255  1.0
  Bi  Bi5  1  0.332  0.666  0.745  1.0
[/CIF]
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The compound described by Li3PrBi2 crystallizes in the monoclinic C2/m 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 Bi(1) atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent Pr(1)Li2Bi6 octahedra, corners with three equivalent Li(1)Li3Bi4 tetrahedra, edges with three equivalent Pr(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, faces with three equivalent Pr(1)Li2Bi6 octahedra, and faces with three equivalent Li(1)Li3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to six equivalent Li(1), two equivalent Pr(1), and six equivalent Bi(1) atoms. Pr(1) is bonded to two equivalent Li(2) and six equivalent Bi(1) atoms to form PrLi2Bi6 octahedra that share corners with two equivalent Pr(1)Li2Bi6 octahedra, corners with six equivalent Li(1)Li3Bi4 tetrahedra, edges with six equivalent Pr(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, and faces with six equivalent Li(1)Li3Bi4 tetrahedra. The corner-sharing octahedra are not tilted. Bi(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 Crystallographic Information File (CIF) [CIF]
data_Li3PrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   4.702
_cell_length_c   7.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.087
_cell_angle_gamma   119.958
_symmetry_Int_Tables_number   1
_cell_volume   144.191
_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  0.664  0.332  0.646  1.0
  Li  Li1  1  0.336  0.668  0.354  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Pr  Pr3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.668  0.334  0.255  1.0
  Bi  Bi5  1  0.332  0.666  0.745  1.0
[/CIF]
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