The structure described by Li3LaBi2 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 Bi(1) atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent Li(2)Li6La2Bi6 cuboctahedra, corners with three equivalent La(1)Li2Bi6 octahedra, corners with three equivalent Li(1)Li3Bi4 tetrahedra, edges with three equivalent La(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, faces with three equivalent Li(2)Li6La2Bi6 cuboctahedra, faces with three equivalent La(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 to six equivalent Li(1), two equivalent La(1), and six equivalent Bi(1) atoms to form distorted LiLi6La2Bi6 cuboctahedra that share corners with two equivalent Li(2)Li6La2Bi6 cuboctahedra, corners with twelve equivalent La(1)Li2Bi6 octahedra, corners with six equivalent Li(1)Li3Bi4 tetrahedra, faces with six equivalent Li(2)Li6La2Bi6 cuboctahedra, faces with two equivalent La(1)Li2Bi6 octahedra, and faces with six equivalent Li(1)Li3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. La(1) is bonded to two equivalent Li(2) and six equivalent Bi(1) atoms to form LaLi2Bi6 octahedra that share corners with twelve equivalent Li(2)Li6La2Bi6 cuboctahedra, corners with two equivalent La(1)Li2Bi6 octahedra, corners with six equivalent Li(1)Li3Bi4 tetrahedra, edges with six equivalent La(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, faces with two equivalent Li(2)Li6La2Bi6 cuboctahedra, 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 La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3LaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   4.736
_cell_length_c   7.603
_cell_angle_alpha   89.999
_cell_angle_beta   90.011
_cell_angle_gamma   120.007
_symmetry_Int_Tables_number   1
_cell_volume   147.637
_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  0.358  1.0
  Li  Li1  1  0.333  0.667  0.642  1.0
  Li  Li2  1  1.000  1.000  0.500  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.667  0.333  0.744  1.0
  Bi  Bi5  1  0.333  0.667  0.256  1.0
[/CIF]
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The structure described by Li3LaBi2 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 Bi(1) atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent Li(2)Li6La2Bi6 cuboctahedra, corners with three equivalent La(1)Li2Bi6 octahedra, corners with three equivalent Li(1)Li3Bi4 tetrahedra, edges with three equivalent La(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, faces with three equivalent Li(2)Li6La2Bi6 cuboctahedra, faces with three equivalent La(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 to six equivalent Li(1), two equivalent La(1), and six equivalent Bi(1) atoms to form distorted LiLi6La2Bi6 cuboctahedra that share corners with two equivalent Li(2)Li6La2Bi6 cuboctahedra, corners with twelve equivalent La(1)Li2Bi6 octahedra, corners with six equivalent Li(1)Li3Bi4 tetrahedra, faces with six equivalent Li(2)Li6La2Bi6 cuboctahedra, faces with two equivalent La(1)Li2Bi6 octahedra, and faces with six equivalent Li(1)Li3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. La(1) is bonded to two equivalent Li(2) and six equivalent Bi(1) atoms to form LaLi2Bi6 octahedra that share corners with twelve equivalent Li(2)Li6La2Bi6 cuboctahedra, corners with two equivalent La(1)Li2Bi6 octahedra, corners with six equivalent Li(1)Li3Bi4 tetrahedra, edges with six equivalent La(1)Li2Bi6 octahedra, edges with six equivalent Li(1)Li3Bi4 tetrahedra, faces with two equivalent Li(2)Li6La2Bi6 cuboctahedra, 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 La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3LaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   4.736
_cell_length_c   7.603
_cell_angle_alpha   89.999
_cell_angle_beta   90.011
_cell_angle_gamma   120.007
_symmetry_Int_Tables_number   1
_cell_volume   147.637
_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  0.358  1.0
  Li  Li1  1  0.333  0.667  0.642  1.0
  Li  Li2  1  1.000  1.000  0.500  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.667  0.333  0.744  1.0
  Bi  Bi5  1  0.333  0.667  0.256  1.0
[/CIF]
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